<?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">2025-08-29T13:52:08.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05788091"
                        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="Br"
                        id="a17"
                        x3="4.69095665"
                        xFract="0.6053798"
                        y3="2.71486058"
                        yFract="0.60530389"
                        z3="9.84241123"
                        zFract="0.44599573"/>
                  <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 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
               </bondArray>
               <formula concise="H4BrCu16">
                  <atomArray count="4 1 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1096.6400000000003</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="Br"
                        id="a17"
                        x3="4.69095669"
                        xFract="0.6053798"
                        y3="2.7148606"
                        yFract="0.60530389"
                        z3="9.84241124"
                        zFract="0.44599573"/>
                  <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 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
               </bondArray>
               <formula concise="H4BrCu16">
                  <atomArray count="4 1 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1096.6400000000003</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 Br 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Br H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 79.904 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">
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            </module>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
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                           z3="1.27381"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
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                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
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                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61369"
                           yFract="0.136828"
                           z3="5.36888"
                           zFract="0.24906304"/>
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                           y3="2.87013"
                           yFract="0.63992268"
                           z3="5.52758"
                           zFract="0.24903793"/>
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                           x3="3.65951"
                           xFract="0.63933298"
                           y3="0.61368"
                           yFract="0.13682577"
                           z3="5.52774"
                           zFract="0.2490462"/>
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                           x3="4.94192"
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                           y3="2.8617"
                           yFract="0.63804313"
                           z3="5.66159"
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                           xFract="0.28846923"
                           y3="1.29692"
                           yFract="0.2891606"
                           z3="7.48396"
                           zFract="0.3442443"/>
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                           id="a14"
                           x3="3.50811"
                           xFract="0.28463619"
                           y3="3.54381"
                           yFract="0.79012602"
                           z3="7.7152"
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                           id="a15"
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                           xFract="0.78945005"
                           y3="1.27997"
                           yFract="0.28538144"
                           z3="7.71534"
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                           y3="3.54381"
                           yFract="0.79012602"
                           z3="7.87568"
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                           xFract="0.60538051"
                           y3="2.71486"
                           yFract="0.60530376"
                           z3="9.84241"
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                           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 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0586"
                           xFract="0.13644928"
                           y3="0.61415"
                           yFract="0.13693056"
                           z3="5.3656"
                           zFract="0.24890554"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35401"
                           xFract="0.13645103"
                           y3="2.86909"
                           yFract="0.6396908"
                           z3="5.52494"
                           zFract="0.24891444"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65884"
                           xFract="0.63912904"
                           y3="0.61435"
                           yFract="0.13697515"
                           z3="5.52511"
                           zFract="0.24892301"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94148"
                           xFract="0.63753825"
                           y3="2.8614"
                           yFract="0.63797624"
                           z3="5.66379"
                           zFract="0.24800783"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23723"
                           xFract="0.28844611"
                           y3="1.29725"
                           yFract="0.28923418"
                           z3="7.49717"
                           zFract="0.34486639"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50546"
                           xFract="0.28395284"
                           y3="3.54535"
                           yFract="0.79046937"
                           z3="7.71179"
                           zFract="0.34757157"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81952"
                           xFract="0.7899446"
                           y3="1.27684"
                           yFract="0.28468358"
                           z3="7.7114"
                           zFract="0.34755011"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12315"
                           xFract="0.78984959"
                           y3="3.54696"
                           yFract="0.79082834"
                           z3="7.87404"
                           zFract="0.34766552"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.6842"
                           xFract="0.60469333"
                           y3="2.70928"
                           yFract="0.60405965"
                           z3="9.89366"
                           zFract="0.4484409"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.51521"
                           xFract="0.97056527"
                           y3="4.3430"
                           yFract="0.968313"
                           z3="8.97372"
                           zFract="0.39416871"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.82091"
                           xFract="0.44764744"
                           y3="4.36129"
                           yFract="0.97239093"
                           z3="8.95992"
                           zFract="0.40126193"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.30644"
                           xFract="0.41293056"
                           y3="2.0376"
                           yFract="0.45430223"
                           z3="8.96129"
                           zFract="0.40957736"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.13468"
                           xFract="0.95977375"
                           y3="2.03704"
                           yFract="0.45417737"
                           z3="8.96062"
                           zFract="0.40138579"/>
                  </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"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06076"
                           xFract="0.13671583"
                           y3="0.61551"
                           yFract="0.13723379"
                           z3="5.35576"
                           zFract="0.24843308"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35481"
                           xFract="0.13694998"
                           y3="2.86599"
                           yFract="0.63899963"
                           z3="5.51701"
                           zFract="0.24854341"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65686"
                           xFract="0.63852412"
                           y3="0.61635"
                           yFract="0.13742107"
                           z3="5.51722"
                           zFract="0.24855338"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94016"
                           xFract="0.63738412"
                           y3="2.86049"
                           yFract="0.63777335"
                           z3="5.67037"
                           zFract="0.2483234"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23743"
                           xFract="0.28837371"
                           y3="1.29825"
                           yFract="0.28945714"
                           z3="7.53677"
                           zFract="0.34673127"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49752"
                           xFract="0.28190692"
                           y3="3.54995"
                           yFract="0.79149499"
                           z3="7.70153"
                           zFract="0.34710304"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82183"
                           xFract="0.79143629"
                           y3="1.26743"
                           yFract="0.28258553"
                           z3="7.69958"
                           zFract="0.34700185"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13741"
                           xFract="0.79155692"
                           y3="3.55641"
                           yFract="0.79293531"
                           z3="7.86914"
                           zFract="0.34737756"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.66392"
                           xFract="0.60263402"
                           y3="2.69252"
                           yFract="0.60032285"
                           z3="10.04741"
                           zFract="0.45577666"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.50563"
                           xFract="0.96898417"
                           y3="4.34056"
                           yFract="0.96776898"
                           z3="8.96782"
                           zFract="0.39392224"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.82842"
                           xFract="0.44327302"
                           y3="4.41375"
                           yFract="0.98408738"
                           z3="8.91265"
                           zFract="0.39892388"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.27056"
                           xFract="0.40806411"
                           y3="2.01896"
                           yFract="0.45014626"
                           z3="8.91813"
                           zFract="0.40767705"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.18352"
                           xFract="0.97147272"
                           y3="2.01672"
                           yFract="0.44964683"
                           z3="8.91542"
                           zFract="0.39914764"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06509"
                           xFract="0.13725085"
                           y3="0.61823"
                           yFract="0.13784024"
                           z3="5.33607"
                           zFract="0.24748767"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35639"
                           xFract="0.13794403"
                           y3="2.85979"
                           yFract="0.63761728"
                           z3="5.50114"
                           zFract="0.24780094"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65288"
                           xFract="0.63731042"
                           y3="0.62035"
                           yFract="0.13831291"
                           z3="5.50142"
                           zFract="0.24781322"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93752"
                           xFract="0.63707698"
                           y3="2.85866"
                           yFract="0.63736533"
                           z3="5.68354"
                           zFract="0.24895503"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23783"
                           xFract="0.28822892"
                           y3="1.30025"
                           yFract="0.28990306"
                           z3="7.61598"
                           zFract="0.35046149"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48163"
                           xFract="0.27781093"
                           y3="3.55917"
                           yFract="0.79355067"
                           z3="7.68103"
                           zFract="0.34616693"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82643"
                           xFract="0.79441579"
                           y3="1.24861"
                           yFract="0.27838943"
                           z3="7.67593"
                           zFract="0.34590492"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16592"
                           xFract="0.79496855"
                           y3="3.57532"
                           yFract="0.79715147"
                           z3="7.85932"
                           zFract="0.3468007"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.62336"
                           xFract="0.59851429"
                           y3="2.65901"
                           yFract="0.59285147"
                           z3="10.35491"
                           zFract="0.47044816"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.48646"
                           xFract="0.96582114"
                           y3="4.33567"
                           yFract="0.96667871"
                           z3="8.95603"
                           zFract="0.39342983"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26688"
                           xFract="0.43452765"
                           y3="0.03355"
                           yFract="0.00748029"
                           z3="8.50155"
                           zFract="0.39424746"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.19879"
                           xFract="0.39832929"
                           y3="1.98168"
                           yFract="0.44183433"
                           z3="8.83181"
                           zFract="0.40387645"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.28121"
                           xFract="0.99487261"
                           y3="1.97608"
                           yFract="0.44058576"
                           z3="8.82504"
                           zFract="0.39467224"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a15" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06823"
                           xFract="0.13768909"
                           y3="0.61975"
                           yFract="0.13817913"
                           z3="5.33257"
                           zFract="0.24731105"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35637"
                           xFract="0.13835665"
                           y3="2.85604"
                           yFract="0.63678118"
                           z3="5.4979"
                           zFract="0.2476545"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64953"
                           xFract="0.63646508"
                           y3="0.62213"
                           yFract="0.13870978"
                           z3="5.49822"
                           zFract="0.24766903"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93765"
                           xFract="0.63707879"
                           y3="2.85887"
                           yFract="0.63741215"
                           z3="5.68595"
                           zFract="0.24906794"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24764"
                           xFract="0.28863613"
                           y3="1.31366"
                           yFract="0.29289294"
                           z3="7.60617"
                           zFract="0.34994825"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49682"
                           xFract="0.28159833"
                           y3="3.55151"
                           yFract="0.7918428"
                           z3="7.69793"
                           zFract="0.34693272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82804"
                           xFract="0.79277124"
                           y3="1.26622"
                           yFract="0.28231575"
                           z3="7.69188"
                           zFract="0.3466229"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15353"
                           xFract="0.79325623"
                           y3="3.56917"
                           yFract="0.79578027"
                           z3="7.87717"
                           zFract="0.34768835"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.61532"
                           xFract="0.59757521"
                           y3="2.65347"
                           yFract="0.59161628"
                           z3="10.3808"
                           zFract="0.47170132"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.47878"
                           xFract="0.96466179"
                           y3="4.33274"
                           yFract="0.96602544"
                           z3="8.9464"
                           zFract="0.39300283"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.27006"
                           xFract="0.43665177"
                           y3="0.01996"
                           yFract="0.00445027"
                           z3="8.49405"
                           zFract="0.39390736"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.20094"
                           xFract="0.39877493"
                           y3="1.98141"
                           yFract="0.44177413"
                           z3="8.81365"
                           zFract="0.40301446"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.27612"
                           xFract="0.99340433"
                           y3="1.98044"
                           yFract="0.44155786"
                           z3="8.81264"
                           zFract="0.39409499"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.07765"
                           xFract="0.13900492"
                           y3="0.6243"
                           yFract="0.1391936"
                           z3="5.32209"
                           zFract="0.24678214"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35629"
                           xFract="0.13958841"
                           y3="2.84481"
                           yFract="0.63427734"
                           z3="5.48817"
                           zFract="0.24721472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63949"
                           xFract="0.63393209"
                           y3="0.62746"
                           yFract="0.13989815"
                           z3="5.48863"
                           zFract="0.24723694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93805"
                           xFract="0.63708837"
                           y3="2.85948"
                           yFract="0.63754816"
                           z3="5.69317"
                           zFract="0.24940618"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27708"
                           xFract="0.28986082"
                           y3="1.35388"
                           yFract="0.30186037"
                           z3="7.57673"
                           zFract="0.34840805"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54241"
                           xFract="0.29296552"
                           y3="3.52852"
                           yFract="0.78671697"
                           z3="7.74864"
                           zFract="0.34923052"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83286"
                           xFract="0.78783345"
                           y3="1.31907"
                           yFract="0.29409915"
                           z3="7.73973"
                           zFract="0.34877683"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11635"
                           xFract="0.78811735"
                           y3="3.55072"
                           yFract="0.79166667"
                           z3="7.93074"
                           zFract="0.35035225"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.59119"
                           xFract="0.59475381"
                           y3="2.63687"
                           yFract="0.58791515"
                           z3="10.45847"
                           zFract="0.47546078"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.45574"
                           xFract="0.96118484"
                           y3="4.32394"
                           yFract="0.96406339"
                           z3="8.9175"
                           zFract="0.39172139"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.27959"
                           xFract="0.44302332"
                           y3="-0.02082"
                           yFract="-0.00464202"
                           z3="8.47155"
                           zFract="0.3928871"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.20738"
                           xFract="0.40010993"
                           y3="1.9806"
                           yFract="0.44159354"
                           z3="8.75916"
                           zFract="0.40042805"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.26085"
                           xFract="0.9889995"
                           y3="1.99352"
                           yFract="0.44447417"
                           z3="8.77546"
                           zFract="0.39236419"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0965"
                           xFract="0.14163739"
                           y3="0.63341"
                           yFract="0.14122476"
                           z3="5.30111"
                           zFract="0.24572334"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35615"
                           xFract="0.1420558"
                           y3="2.82235"
                           yFract="0.62926967"
                           z3="5.46871"
                           zFract="0.2463351"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61939"
                           xFract="0.62886003"
                           y3="0.63814"
                           yFract="0.14227936"
                           z3="5.46944"
                           zFract="0.2463723"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93885"
                           xFract="0.63710532"
                           y3="2.86072"
                           yFract="0.63782463"
                           z3="5.70762"
                           zFract="0.25008312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33596"
                           xFract="0.29230908"
                           y3="1.43433"
                           yFract="0.31979746"
                           z3="7.51785"
                           zFract="0.34532762"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63359"
                           xFract="0.31569769"
                           y3="3.48256"
                           yFract="0.77646975"
                           z3="7.85006"
                           zFract="0.35382609"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84251"
                           xFract="0.77796091"
                           y3="1.42476"
                           yFract="0.31766374"
                           z3="7.83542"
                           zFract="0.35308422"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04201"
                           xFract="0.77784236"
                           y3="3.51383"
                           yFract="0.78344169"
                           z3="8.03787"
                           zFract="0.3556795"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.54293"
                           xFract="0.58911213"
                           y3="2.60366"
                           yFract="0.58051067"
                           z3="10.61383"
                           zFract="0.48298066"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.40966"
                           xFract="0.95423204"
                           y3="4.30633"
                           yFract="0.96013708"
                           z3="8.8597"
                           zFract="0.38915852"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29864"
                           xFract="0.45576225"
                           y3="-0.10236"
                           yFract="-0.02282213"
                           z3="8.42655"
                           zFract="0.39084658"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.22027"
                           xFract="0.40278186"
                           y3="1.97898"
                           yFract="0.44123234"
                           z3="8.65019"
                           zFract="0.39525567"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.23031"
                           xFract="0.98018985"
                           y3="2.01968"
                           yFract="0.45030679"
                           z3="8.7011"
                           zFract="0.38890258"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.08327"
                           xFract="0.13978934"
                           y3="0.62702"
                           yFract="0.13980005"
                           z3="5.31583"
                           zFract="0.24646623"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35625"
                           xFract="0.14032479"
                           y3="2.83811"
                           yFract="0.63278352"
                           z3="5.48237"
                           zFract="0.24695256"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63349"
                           xFract="0.63241783"
                           y3="0.63065"
                           yFract="0.14060939"
                           z3="5.48291"
                           zFract="0.24697923"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93829"
                           xFract="0.63709368"
                           y3="2.85985"
                           yFract="0.63763065"
                           z3="5.69748"
                           zFract="0.24960809"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29463"
                           xFract="0.29059047"
                           y3="1.37786"
                           yFract="0.30720694"
                           z3="7.55917"
                           zFract="0.34748941"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56959"
                           xFract="0.29974176"
                           y3="3.51482"
                           yFract="0.78366242"
                           z3="7.77887"
                           zFract="0.3506003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83574"
                           xFract="0.78489067"
                           y3="1.35058"
                           yFract="0.30112461"
                           z3="7.76825"
                           zFract="0.3500606"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09419"
                           xFract="0.78505487"
                           y3="3.53972"
                           yFract="0.78921411"
                           z3="7.96268"
                           zFract="0.35194052"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.57681"
                           xFract="0.59307326"
                           y3="2.62697"
                           yFract="0.58570785"
                           z3="10.50479"
                           zFract="0.47770278"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.4420"
                           xFract="0.95911157"
                           y3="4.31869"
                           yFract="0.96289285"
                           z3="8.90026"
                           zFract="0.39095694"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.28527"
                           xFract="0.44682135"
                           y3="-0.04513"
                           yFract="-0.01006216"
                           z3="8.45813"
                           zFract="0.39227856"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.21123"
                           xFract="0.40090756"
                           y3="1.98012"
                           yFract="0.44148652"
                           z3="8.72668"
                           zFract="0.39888633"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.25174"
                           xFract="0.98637199"
                           y3="2.00132"
                           yFract="0.44621326"
                           z3="8.75329"
                           zFract="0.39133214"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.07624"
                           xFract="0.13892446"
                           y3="0.62257"
                           yFract="0.13880788"
                           z3="5.32499"
                           zFract="0.24692583"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35571"
                           xFract="0.13899094"
                           y3="2.84918"
                           yFract="0.63525168"
                           z3="5.48463"
                           zFract="0.24704218"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64045"
                           xFract="0.63433426"
                           y3="0.62551"
                           yFract="0.13946338"
                           z3="5.48894"
                           zFract="0.24725204"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93956"
                           xFract="0.63724702"
                           y3="2.86068"
                           yFract="0.63781571"
                           z3="5.69935"
                           zFract="0.24969121"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2941"
                           xFract="0.29252822"
                           y3="1.35949"
                           yFract="0.30311118"
                           z3="7.53145"
                           zFract="0.34621463"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57574"
                           xFract="0.29871282"
                           y3="3.53479"
                           yFract="0.78811492"
                           z3="7.81902"
                           zFract="0.35244226"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84391"
                           xFract="0.7868078"
                           y3="1.34754"
                           yFract="0.30044681"
                           z3="7.80657"
                           zFract="0.35184888"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10308"
                           xFract="0.78505321"
                           y3="3.55521"
                           yFract="0.79266775"
                           z3="7.9959"
                           zFract="0.35345531"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.56169"
                           xFract="0.59125408"
                           y3="2.61703"
                           yFract="0.58349163"
                           z3="10.54812"
                           zFract="0.479806"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42645"
                           xFract="0.9566906"
                           y3="4.31342"
                           yFract="0.96171786"
                           z3="8.8722"
                           zFract="0.3896876"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.28336"
                           xFract="0.44863002"
                           y3="-0.06474"
                           yFract="-0.0144344"
                           z3="8.43024"
                           zFract="0.39100182"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.23785"
                           xFract="0.40499444"
                           y3="1.98966"
                           yFract="0.44361355"
                           z3="8.69919"
                           zFract="0.39749744"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.22974"
                           xFract="0.98149014"
                           y3="2.00698"
                           yFract="0.44747521"
                           z3="8.73097"
                           zFract="0.39033379"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06736"
                           xFract="0.13783187"
                           y3="0.61695"
                           yFract="0.13755485"
                           z3="5.33654"
                           zFract="0.24750542"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35502"
                           xFract="0.137306"
                           y3="2.86315"
                           yFract="0.63836642"
                           z3="5.48749"
                           zFract="0.24715569"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64923"
                           xFract="0.63675248"
                           y3="0.61902"
                           yFract="0.13801637"
                           z3="5.49655"
                           zFract="0.24759635"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94117"
                           xFract="0.63744167"
                           y3="2.86173"
                           yFract="0.63804982"
                           z3="5.7017"
                           zFract="0.24979561"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29343"
                           xFract="0.29497533"
                           y3="1.33629"
                           yFract="0.29793852"
                           z3="7.49646"
                           zFract="0.34460555"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58349"
                           xFract="0.29741124"
                           y3="3.5600"
                           yFract="0.79373573"
                           z3="7.86971"
                           zFract="0.35476781"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85423"
                           xFract="0.78922943"
                           y3="1.3437"
                           yFract="0.29959065"
                           z3="7.85493"
                           zFract="0.35410567"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11431"
                           xFract="0.78505303"
                           y3="3.57476"
                           yFract="0.79702661"
                           z3="8.03783"
                           zFract="0.35536723"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.54261"
                           xFract="0.58895919"
                           y3="2.60448"
                           yFract="0.58069349"
                           z3="10.60281"
                           zFract="0.48246062"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.40683"
                           xFract="0.95363494"
                           y3="4.30678"
                           yFract="0.96023741"
                           z3="8.83678"
                           zFract="0.38808526"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.28096"
                           xFract="0.45091593"
                           y3="-0.0895"
                           yFract="-0.01995487"
                           z3="8.39503"
                           zFract="0.38938996"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.27146"
                           xFract="0.41015504"
                           y3="2.0017"
                           yFract="0.44629798"
                           z3="8.6645"
                           zFract="0.39574473"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.20197"
                           xFract="0.97532841"
                           y3="2.01412"
                           yFract="0.44906714"
                           z3="8.7028"
                           zFract="0.38907379"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05976"
                           xFract="0.13668798"
                           y3="0.61402"
                           yFract="0.13690158"
                           z3="5.34648"
                           zFract="0.24800091"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35674"
                           xFract="0.13647015"
                           y3="2.87367"
                           yFract="0.64071195"
                           z3="5.49558"
                           zFract="0.2475146"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66058"
                           xFract="0.63930106"
                           y3="0.61583"
                           yFract="0.13730513"
                           z3="5.50166"
                           zFract="0.24780986"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94058"
                           xFract="0.63740313"
                           y3="2.86105"
                           yFract="0.63789821"
                           z3="5.71099"
                           zFract="0.25023647"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28628"
                           xFract="0.29344421"
                           y3="1.33763"
                           yFract="0.29823728"
                           z3="7.49487"
                           zFract="0.34454897"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57457"
                           xFract="0.29629648"
                           y3="3.55451"
                           yFract="0.79251168"
                           z3="7.88105"
                           zFract="0.35533739"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84468"
                           xFract="0.78657794"
                           y3="1.35095"
                           yFract="0.3012071"
                           z3="7.86953"
                           zFract="0.3548095"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14053"
                           xFract="0.79065188"
                           y3="3.56999"
                           yFract="0.7959631"
                           z3="8.02903"
                           zFract="0.35488463"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.53251"
                           xFract="0.58769405"
                           y3="2.59829"
                           yFract="0.57931337"
                           z3="10.62082"
                           zFract="0.48334927"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.40026"
                           xFract="0.9527968"
                           y3="4.30289"
                           yFract="0.95937009"
                           z3="8.84622"
                           zFract="0.38855581"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26488"
                           xFract="0.44740182"
                           y3="-0.08585"
                           yFract="-0.01914107"
                           z3="8.38843"
                           zFract="0.38911908"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.30177"
                           xFract="0.41524296"
                           y3="2.00865"
                           yFract="0.44784755"
                           z3="8.64077"
                           zFract="0.3945268"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.19514"
                           xFract="0.97464658"
                           y3="2.00837"
                           yFract="0.44778512"
                           z3="8.69022"
                           zFract="0.38850996"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05213"
                           xFract="0.1355394"
                           y3="0.61108"
                           yFract="0.13624608"
                           z3="5.35644"
                           zFract="0.24849745"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35847"
                           xFract="0.13563179"
                           y3="2.88423"
                           yFract="0.64306641"
                           z3="5.5037"
                           zFract="0.24787483"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67196"
                           xFract="0.64185654"
                           y3="0.61263"
                           yFract="0.13659166"
                           z3="5.50679"
                           zFract="0.24802425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93999"
                           xFract="0.63736458"
                           y3="2.86037"
                           yFract="0.63774659"
                           z3="5.72029"
                           zFract="0.2506778"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27912"
                           xFract="0.29191004"
                           y3="1.33898"
                           yFract="0.29853828"
                           z3="7.49327"
                           zFract="0.34449194"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56562"
                           xFract="0.29517703"
                           y3="3.54901"
                           yFract="0.79128541"
                           z3="7.89241"
                           zFract="0.35590802"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8351"
                           xFract="0.78391842"
                           y3="1.35822"
                           yFract="0.30282802"
                           z3="7.88418"
                           zFract="0.35551574"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16681"
                           xFract="0.79626345"
                           y3="3.56521"
                           yFract="0.79489735"
                           z3="8.0202"
                           zFract="0.35440045"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.52238"
                           xFract="0.58642421"
                           y3="2.59209"
                           yFract="0.57793103"
                           z3="10.63888"
                           zFract="0.48424038"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.39368"
                           xFract="0.95195895"
                           y3="4.29898"
                           yFract="0.95849832"
                           z3="8.85569"
                           zFract="0.38902783"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24876"
                           xFract="0.44387998"
                           y3="-0.0822"
                           yFract="-0.01832727"
                           z3="8.38181"
                           zFract="0.38884737"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.33216"
                           xFract="0.42034413"
                           y3="2.01562"
                           yFract="0.44940158"
                           z3="8.61698"
                           zFract="0.39330578"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.18829"
                           xFract="0.97396421"
                           y3="2.00259"
                           yFract="0.44649641"
                           z3="8.6776"
                           zFract="0.38794435"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0543"
                           xFract="0.13567239"
                           y3="0.61366"
                           yFract="0.13682131"
                           z3="5.36233"
                           zFract="0.24876459"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36238"
                           xFract="0.13660761"
                           y3="2.88225"
                           yFract="0.64262495"
                           z3="5.50649"
                           zFract="0.2479984"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67214"
                           xFract="0.64145931"
                           y3="0.61652"
                           yFract="0.13745898"
                           z3="5.50952"
                           zFract="0.24814595"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94038"
                           xFract="0.63727894"
                           y3="2.86182"
                           yFract="0.63806988"
                           z3="5.72982"
                           zFract="0.25112359"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27633"
                           xFract="0.29233689"
                           y3="1.33028"
                           yFract="0.29659853"
                           z3="7.49514"
                           zFract="0.34460269"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57003"
                           xFract="0.29555759"
                           y3="3.55326"
                           yFract="0.79223298"
                           z3="7.8936"
                           zFract="0.35594431"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8231"
                           xFract="0.78152962"
                           y3="1.35884"
                           yFract="0.30296625"
                           z3="7.89188"
                           zFract="0.35591238"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15665"
                           xFract="0.79397936"
                           y3="3.56809"
                           yFract="0.79553947"
                           z3="7.99987"
                           zFract="0.3534664"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.51303"
                           xFract="0.58512302"
                           y3="2.58753"
                           yFract="0.57691433"
                           z3="10.64538"
                           zFract="0.48458144"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.39177"
                           xFract="0.9513187"
                           y3="4.30142"
                           yFract="0.95904234"
                           z3="8.88687"
                           zFract="0.39049939"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24231"
                           xFract="0.44262412"
                           y3="-0.08212"
                           yFract="-0.01830943"
                           z3="8.37395"
                           zFract="0.38849525"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.36131"
                           xFract="0.42623623"
                           y3="2.01331"
                           yFract="0.44888654"
                           z3="8.59854"
                           zFract="0.39235609"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.18612"
                           xFract="0.97401559"
                           y3="1.99835"
                           yFract="0.44555107"
                           z3="8.67594"
                           zFract="0.38787943"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05532"
                           xFract="0.13573631"
                           y3="0.61486"
                           yFract="0.13708886"
                           z3="5.36508"
                           zFract="0.2488893"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36421"
                           xFract="0.13706358"
                           y3="2.88133"
                           yFract="0.64241982"
                           z3="5.50779"
                           zFract="0.24805595"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67222"
                           xFract="0.64127375"
                           y3="0.61833"
                           yFract="0.13786253"
                           z3="5.51079"
                           zFract="0.24820258"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94056"
                           xFract="0.63723822"
                           y3="2.8625"
                           yFract="0.6382215"
                           z3="5.73427"
                           zFract="0.25133175"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27503"
                           xFract="0.29253648"
                           y3="1.32622"
                           yFract="0.29569331"
                           z3="7.49602"
                           zFract="0.34465471"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57209"
                           xFract="0.29573595"
                           y3="3.55524"
                           yFract="0.79267444"
                           z3="7.89415"
                           zFract="0.35596099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81749"
                           xFract="0.78041283"
                           y3="1.35913"
                           yFract="0.30303091"
                           z3="7.89548"
                           zFract="0.35609783"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1519"
                           xFract="0.79291112"
                           y3="3.56944"
                           yFract="0.79584047"
                           z3="7.99038"
                           zFract="0.3530304"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.50867"
                           xFract="0.58451667"
                           y3="2.5854"
                           yFract="0.57643943"
                           z3="10.64841"
                           zFract="0.48474045"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.39088"
                           xFract="0.95102002"
                           y3="4.30256"
                           yFract="0.95929652"
                           z3="8.90142"
                           zFract="0.39118608"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23929"
                           xFract="0.44203694"
                           y3="-0.08209"
                           yFract="-0.01830274"
                           z3="8.37029"
                           zFract="0.38833135"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.37491"
                           xFract="0.42898434"
                           y3="2.01224"
                           yFract="0.44864797"
                           z3="8.58994"
                           zFract="0.39191315"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.18511"
                           xFract="0.97404134"
                           y3="1.99636"
                           yFract="0.44510738"
                           z3="8.67516"
                           zFract="0.38784889"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05926"
                           xFract="0.13605933"
                           y3="0.61881"
                           yFract="0.13796955"
                           z3="5.36329"
                           zFract="0.24878694"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3673"
                           xFract="0.13822405"
                           y3="2.87626"
                           yFract="0.64128942"
                           z3="5.50676"
                           zFract="0.24800693"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66946"
                           xFract="0.64018707"
                           y3="0.62331"
                           yFract="0.13897287"
                           z3="5.50804"
                           zFract="0.24807256"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94232"
                           xFract="0.63731304"
                           y3="2.86489"
                           yFract="0.63875437"
                           z3="5.73622"
                           zFract="0.25141462"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27155"
                           xFract="0.29135614"
                           y3="1.33079"
                           yFract="0.29671224"
                           z3="7.49767"
                           zFract="0.34473492"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55846"
                           xFract="0.29167928"
                           y3="3.56804"
                           yFract="0.79552832"
                           z3="7.89104"
                           zFract="0.3558323"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82263"
                           xFract="0.78320908"
                           y3="1.3429"
                           yFract="0.29941228"
                           z3="7.90039"
                           zFract="0.3563416"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15052"
                           xFract="0.79215898"
                           y3="3.57381"
                           yFract="0.7968148"
                           z3="7.98236"
                           zFract="0.35264895"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.50112"
                           xFract="0.5835335"
                           y3="2.58111"
                           yFract="0.57548293"
                           z3="10.64504"
                           zFract="0.4846105"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38533"
                           xFract="0.95035131"
                           y3="4.29892"
                           yFract="0.95848495"
                           z3="8.92354"
                           zFract="0.39225113"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24229"
                           xFract="0.44320111"
                           y3="-0.08735"
                           yFract="-0.01947551"
                           z3="8.37133"
                           zFract="0.38838051"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.38709"
                           xFract="0.43210208"
                           y3="2.00537"
                           yFract="0.44711624"
                           z3="8.58167"
                           zFract="0.39149955"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.18599"
                           xFract="0.97375501"
                           y3="2.00047"
                           yFract="0.44602374"
                           z3="8.67678"
                           zFract="0.38791587"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06234"
                           xFract="0.13631382"
                           y3="0.62188"
                           yFract="0.13865404"
                           z3="5.3619"
                           zFract="0.24870739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36971"
                           xFract="0.13912756"
                           y3="2.87232"
                           yFract="0.64041096"
                           z3="5.50595"
                           zFract="0.24796837"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66732"
                           xFract="0.63934132"
                           y3="0.6272"
                           yFract="0.13984018"
                           z3="5.50589"
                           zFract="0.24797087"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94369"
                           xFract="0.63737021"
                           y3="2.86676"
                           yFract="0.6391713"
                           z3="5.73773"
                           zFract="0.25147874"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26885"
                           xFract="0.29043766"
                           y3="1.33436"
                           yFract="0.2975082"
                           z3="7.49895"
                           zFract="0.3447971"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54785"
                           xFract="0.28852187"
                           y3="3.5780"
                           yFract="0.797749"
                           z3="7.88862"
                           zFract="0.35573218"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82663"
                           xFract="0.78538511"
                           y3="1.33027"
                           yFract="0.2965963"
                           z3="7.90422"
                           zFract="0.35653174"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14945"
                           xFract="0.79157451"
                           y3="3.57721"
                           yFract="0.79757286"
                           z3="7.97611"
                           zFract="0.35235167"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.49525"
                           xFract="0.5827696"
                           y3="2.57777"
                           yFract="0.57473825"
                           z3="10.64242"
                           zFract="0.48450949"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3810"
                           xFract="0.94982961"
                           y3="4.29608"
                           yFract="0.95785174"
                           z3="8.94077"
                           zFract="0.39308075"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24462"
                           xFract="0.44410693"
                           y3="-0.09145"
                           yFract="-0.02038964"
                           z3="8.37213"
                           zFract="0.38841835"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39657"
                           xFract="0.43452903"
                           y3="2.00002"
                           yFract="0.44592341"
                           z3="8.57523"
                           zFract="0.39117748"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.18667"
                           xFract="0.97353107"
                           y3="2.00367"
                           yFract="0.44673721"
                           z3="8.67805"
                           zFract="0.38796844"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06132"
                           xFract="0.13600667"
                           y3="0.62287"
                           yFract="0.13887477"
                           z3="5.35617"
                           zFract="0.24843851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37089"
                           xFract="0.13891588"
                           y3="2.87628"
                           yFract="0.64129388"
                           z3="5.5026"
                           zFract="0.2478004"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66996"
                           xFract="0.63975508"
                           y3="0.62807"
                           yFract="0.14003416"
                           z3="5.50318"
                           zFract="0.24783402"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94498"
                           xFract="0.63747301"
                           y3="2.86808"
                           yFract="0.63946561"
                           z3="5.73798"
                           zFract="0.2514846"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27177"
                           xFract="0.29059236"
                           y3="1.33805"
                           yFract="0.29833093"
                           z3="7.50354"
                           zFract="0.34499893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54314"
                           xFract="0.28800445"
                           y3="3.57446"
                           yFract="0.79695972"
                           z3="7.88679"
                           zFract="0.3556654"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83269"
                           xFract="0.78652448"
                           y3="1.33056"
                           yFract="0.29666096"
                           z3="7.90605"
                           zFract="0.35660005"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1475"
                           xFract="0.79121195"
                           y3="3.57708"
                           yFract="0.79754388"
                           z3="7.97495"
                           zFract="0.35230282"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.48641"
                           xFract="0.5816703"
                           y3="2.57228"
                           yFract="0.5735142"
                           z3="10.6339"
                           zFract="0.48414245"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36878"
                           xFract="0.94868215"
                           y3="4.28514"
                           yFract="0.95541256"
                           z3="8.96133"
                           zFract="0.39410368"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24825"
                           xFract="0.44544843"
                           y3="-0.09721"
                           yFract="-0.02167389"
                           z3="8.37271"
                           zFract="0.38844485"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40099"
                           xFract="0.43562677"
                           y3="1.99783"
                           yFract="0.44543513"
                           z3="8.56886"
                           zFract="0.39086805"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.18629"
                           xFract="0.97222815"
                           y3="2.01474"
                           yFract="0.44920537"
                           z3="8.68124"
                           zFract="0.38810146"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06098"
                           xFract="0.13590429"
                           y3="0.6232"
                           yFract="0.13894834"
                           z3="5.35426"
                           zFract="0.24834888"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37129"
                           xFract="0.13884661"
                           y3="2.8776"
                           yFract="0.64158818"
                           z3="5.50148"
                           zFract="0.24774423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67084"
                           xFract="0.639893"
                           y3="0.62836"
                           yFract="0.14009882"
                           z3="5.50227"
                           zFract="0.24778809"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94542"
                           xFract="0.6375092"
                           y3="2.86852"
                           yFract="0.63956371"
                           z3="5.73806"
                           zFract="0.25148637"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27275"
                           xFract="0.29064521"
                           y3="1.33928"
                           yFract="0.29860517"
                           z3="7.50507"
                           zFract="0.34506618"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54158"
                           xFract="0.28783391"
                           y3="3.57328"
                           yFract="0.79669663"
                           z3="7.88617"
                           zFract="0.35564264"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83471"
                           xFract="0.78690501"
                           y3="1.33065"
                           yFract="0.29668103"
                           z3="7.90666"
                           zFract="0.35662283"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14685"
                           xFract="0.79109073"
                           y3="3.57704"
                           yFract="0.79753496"
                           z3="7.97457"
                           zFract="0.35228685"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.48346"
                           xFract="0.58130212"
                           y3="2.57046"
                           yFract="0.57310841"
                           z3="10.63106"
                           zFract="0.4840201"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36471"
                           xFract="0.94830068"
                           y3="4.28149"
                           yFract="0.95459876"
                           z3="8.96819"
                           zFract="0.39444497"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24946"
                           xFract="0.4458956"
                           y3="-0.09913"
                           yFract="-0.02210197"
                           z3="8.3729"
                           zFract="0.38845352"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40246"
                           xFract="0.43599315"
                           y3="1.99709"
                           yFract="0.44527014"
                           z3="8.56674"
                           zFract="0.39076508"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.18616"
                           xFract="0.97179431"
                           y3="2.01842"
                           yFract="0.45002586"
                           z3="8.6823"
                           zFract="0.38814567"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06135"
                           xFract="0.13595139"
                           y3="0.62342"
                           yFract="0.1389974"
                           z3="5.35493"
                           zFract="0.24837904"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37014"
                           xFract="0.13820669"
                           y3="2.88136"
                           yFract="0.64242651"
                           z3="5.50131"
                           zFract="0.24773326"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67226"
                           xFract="0.64022195"
                           y3="0.62787"
                           yFract="0.13998957"
                           z3="5.50409"
                           zFract="0.24787063"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94531"
                           xFract="0.6374524"
                           y3="2.86884"
                           yFract="0.63963506"
                           z3="5.73738"
                           zFract="0.25145409"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2717"
                           xFract="0.29125186"
                           y3="1.33199"
                           yFract="0.29697979"
                           z3="7.50403"
                           zFract="0.34503235"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54272"
                           xFract="0.28811984"
                           y3="3.57269"
                           yFract="0.79656509"
                           z3="7.88947"
                           zFract="0.35579593"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83783"
                           xFract="0.78783805"
                           y3="1.32768"
                           yFract="0.29601884"
                           z3="7.90901"
                           zFract="0.35672959"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14984"
                           xFract="0.79126119"
                           y3="3.58071"
                           yFract="0.79835322"
                           z3="7.9765"
                           zFract="0.35236309"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.47555"
                           xFract="0.5803182"
                           y3="2.56555"
                           yFract="0.57201368"
                           z3="10.62588"
                           zFract="0.48380688"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35901"
                           xFract="0.9477629"
                           y3="4.27641"
                           yFract="0.95346613"
                           z3="8.97088"
                           zFract="0.39459673"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24763"
                           xFract="0.44560955"
                           y3="-0.09974"
                           yFract="-0.02223798"
                           z3="8.36969"
                           zFract="0.38830847"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40189"
                           xFract="0.43571413"
                           y3="1.99861"
                           yFract="0.44560904"
                           z3="8.56704"
                           zFract="0.39077833"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.18753"
                           xFract="0.97139168"
                           y3="2.02443"
                           yFract="0.45136585"
                           z3="8.68494"
                           zFract="0.38825615"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06145"
                           xFract="0.13596406"
                           y3="0.62348"
                           yFract="0.13901077"
                           z3="5.35512"
                           zFract="0.24838761"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36983"
                           xFract="0.13803348"
                           y3="2.88238"
                           yFract="0.64265393"
                           z3="5.50126"
                           zFract="0.24773009"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67265"
                           xFract="0.6403129"
                           y3="0.62773"
                           yFract="0.13995835"
                           z3="5.50458"
                           zFract="0.24789284"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94529"
                           xFract="0.63743854"
                           y3="2.86893"
                           yFract="0.63965513"
                           z3="5.73719"
                           zFract="0.25144504"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27141"
                           xFract="0.2914157"
                           y3="1.33001"
                           yFract="0.29653833"
                           z3="7.50375"
                           zFract="0.34502329"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54303"
                           xFract="0.28819754"
                           y3="3.57253"
                           yFract="0.79652941"
                           z3="7.89036"
                           zFract="0.35583727"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83868"
                           xFract="0.78809234"
                           y3="1.32687"
                           yFract="0.29583824"
                           z3="7.90965"
                           zFract="0.35675867"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15065"
                           xFract="0.79130783"
                           y3="3.5817"
                           yFract="0.79857395"
                           z3="7.97703"
                           zFract="0.35238409"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.4734"
                           xFract="0.58005025"
                           y3="2.56422"
                           yFract="0.57171714"
                           z3="10.62447"
                           zFract="0.48374883"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35746"
                           xFract="0.94761762"
                           y3="4.27502"
                           yFract="0.95315621"
                           z3="8.97161"
                           zFract="0.39463794"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24713"
                           xFract="0.44553177"
                           y3="-0.09991"
                           yFract="-0.02227588"
                           z3="8.36881"
                           zFract="0.3882687"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40174"
                           xFract="0.4356396"
                           y3="1.99902"
                           yFract="0.44570045"
                           z3="8.56712"
                           zFract="0.39078185"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.1879"
                           xFract="0.97128218"
                           y3="2.02606"
                           yFract="0.45172927"
                           z3="8.68566"
                           zFract="0.38828631"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06265"
                           xFract="0.13613275"
                           y3="0.62405"
                           yFract="0.13913786"
                           z3="5.35707"
                           zFract="0.24847513"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36916"
                           xFract="0.13784175"
                           y3="2.88294"
                           yFract="0.64277879"
                           z3="5.50363"
                           zFract="0.24784283"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67304"
                           xFract="0.64024058"
                           y3="0.62906"
                           yFract="0.14025489"
                           z3="5.50683"
                           zFract="0.24799558"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94478"
                           xFract="0.63734993"
                           y3="2.86884"
                           yFract="0.63963506"
                           z3="5.73792"
                           zFract="0.25148108"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26961"
                           xFract="0.29097886"
                           y3="1.33081"
                           yFract="0.2967167"
                           z3="7.50189"
                           zFract="0.34493945"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54302"
                           xFract="0.28865651"
                           y3="3.56838"
                           yFract="0.79560413"
                           z3="7.89401"
                           zFract="0.35601632"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83976"
                           xFract="0.78832224"
                           y3="1.32668"
                           yFract="0.29579588"
                           z3="7.91405"
                           zFract="0.35696333"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1538"
                           xFract="0.79208897"
                           y3="3.58015"
                           yFract="0.79822836"
                           z3="7.97614"
                           zFract="0.35233563"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.46122"
                           xFract="0.57846517"
                           y3="2.55729"
                           yFract="0.57017204"
                           z3="10.6201"
                           zFract="0.4835895"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35606"
                           xFract="0.94762461"
                           y3="4.27252"
                           yFract="0.95259882"
                           z3="8.9716"
                           zFract="0.39464569"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24442"
                           xFract="0.44505227"
                           y3="-0.10031"
                           yFract="-0.02236506"
                           z3="8.3675"
                           zFract="0.38821543"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39999"
                           xFract="0.43528573"
                           y3="1.99916"
                           yFract="0.44573166"
                           z3="8.56719"
                           zFract="0.39078997"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.19166"
                           xFract="0.97165037"
                           y3="2.02929"
                           yFract="0.45244943"
                           z3="8.68604"
                           zFract="0.38828798"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0646"
                           xFract="0.13640534"
                           y3="0.62499"
                           yFract="0.13934744"
                           z3="5.36026"
                           zFract="0.24861835"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36809"
                           xFract="0.13753493"
                           y3="2.88384"
                           yFract="0.64297945"
                           z3="5.50748"
                           zFract="0.24802594"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67369"
                           xFract="0.64012635"
                           y3="0.63122"
                           yFract="0.14073648"
                           z3="5.51048"
                           zFract="0.24816219"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94395"
                           xFract="0.63720502"
                           y3="2.8687"
                           yFract="0.63960385"
                           z3="5.7391"
                           zFract="0.25153934"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26668"
                           xFract="0.29026691"
                           y3="1.33212"
                           yFract="0.29700878"
                           z3="7.49886"
                           zFract="0.34480286"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5430"
                           xFract="0.28940343"
                           y3="3.56162"
                           yFract="0.79409692"
                           z3="7.89994"
                           zFract="0.35630727"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84152"
                           xFract="0.78869915"
                           y3="1.32635"
                           yFract="0.2957223"
                           z3="7.92123"
                           zFract="0.35729734"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15894"
                           xFract="0.79336255"
                           y3="3.57763"
                           yFract="0.79766651"
                           z3="7.97469"
                           zFract="0.35225664"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.44139"
                           xFract="0.57588312"
                           y3="2.54602"
                           yFract="0.56765928"
                           z3="10.6130"
                           zFract="0.48333078"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35377"
                           xFract="0.94763613"
                           y3="4.26843"
                           yFract="0.95168691"
                           z3="8.97159"
                           zFract="0.39465865"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24001"
                           xFract="0.44427077"
                           y3="-0.10095"
                           yFract="-0.02250776"
                           z3="8.36537"
                           zFract="0.38812879"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39715"
                           xFract="0.43471002"
                           y3="1.9994"
                           yFract="0.44578517"
                           z3="8.56729"
                           zFract="0.39080248"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.19779"
                           xFract="0.9722524"
                           y3="2.03454"
                           yFract="0.45361997"
                           z3="8.68665"
                           zFract="0.38829029"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0647"
                           xFract="0.13642245"
                           y3="0.62501"
                           yFract="0.1393519"
                           z3="5.36067"
                           zFract="0.24863735"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36816"
                           xFract="0.13752736"
                           y3="2.88403"
                           yFract="0.64302181"
                           z3="5.50793"
                           zFract="0.24804664"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67398"
                           xFract="0.64011134"
                           y3="0.63186"
                           yFract="0.14087917"
                           z3="5.51106"
                           zFract="0.24818763"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94383"
                           xFract="0.63717627"
                           y3="2.86875"
                           yFract="0.63961499"
                           z3="5.73959"
                           zFract="0.25156271"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26672"
                           xFract="0.29031018"
                           y3="1.3318"
                           yFract="0.29693743"
                           z3="7.49845"
                           zFract="0.34478395"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54335"
                           xFract="0.2895655"
                           y3="3.56077"
                           yFract="0.79390741"
                           z3="7.9013"
                           zFract="0.3563718"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84164"
                           xFract="0.78872568"
                           y3="1.32632"
                           yFract="0.29571561"
                           z3="7.92352"
                           zFract="0.35740501"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15863"
                           xFract="0.79327486"
                           y3="3.57788"
                           yFract="0.79772225"
                           z3="7.97369"
                           zFract="0.35220996"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.43484"
                           xFract="0.57506218"
                           y3="2.54201"
                           yFract="0.56676521"
                           z3="10.61159"
                           zFract="0.4832899"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35377"
                           xFract="0.94769167"
                           y3="4.26793"
                           yFract="0.95157543"
                           z3="8.9717"
                           zFract="0.39466468"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23957"
                           xFract="0.44418571"
                           y3="-0.10095"
                           yFract="-0.02250776"
                           z3="8.36443"
                           zFract="0.38808574"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39618"
                           xFract="0.43463577"
                           y3="1.99838"
                           yFract="0.44555776"
                           z3="8.56759"
                           zFract="0.39082113"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.19937"
                           xFract="0.9724779"
                           y3="2.03526"
                           yFract="0.4537805"
                           z3="8.68693"
                           zFract="0.38829773"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06489"
                           xFract="0.13645474"
                           y3="0.62505"
                           yFract="0.13936082"
                           z3="5.36151"
                           zFract="0.24867635"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36832"
                           xFract="0.13751276"
                           y3="2.88444"
                           yFract="0.64311323"
                           z3="5.50884"
                           zFract="0.2480884"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67459"
                           xFract="0.64008489"
                           y3="0.63316"
                           yFract="0.14116902"
                           z3="5.51225"
                           zFract="0.24823981"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94357"
                           xFract="0.63711601"
                           y3="2.86884"
                           yFract="0.63963506"
                           z3="5.74061"
                           zFract="0.2516114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2668"
                           xFract="0.29040006"
                           y3="1.33113"
                           yFract="0.29678805"
                           z3="7.49761"
                           zFract="0.34474523"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54407"
                           xFract="0.28989572"
                           y3="3.55905"
                           yFract="0.79352392"
                           z3="7.90408"
                           zFract="0.35650367"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84188"
                           xFract="0.78877985"
                           y3="1.32625"
                           yFract="0.2957"
                           z3="7.92821"
                           zFract="0.35762557"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1580"
                           xFract="0.79309642"
                           y3="3.57839"
                           yFract="0.79783596"
                           z3="7.97163"
                           zFract="0.3521138"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.42143"
                           xFract="0.57338035"
                           y3="2.53381"
                           yFract="0.56493695"
                           z3="10.60871"
                           zFract="0.4832065"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35378"
                           xFract="0.9478091"
                           y3="4.26689"
                           yFract="0.95134355"
                           z3="8.97193"
                           zFract="0.39467723"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23867"
                           xFract="0.44401171"
                           y3="-0.10095"
                           yFract="-0.02250776"
                           z3="8.3625"
                           zFract="0.38799734"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39419"
                           xFract="0.43448539"
                           y3="1.99627"
                           yFract="0.44508731"
                           z3="8.56819"
                           zFract="0.39085868"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.2026"
                           xFract="0.9729402"
                           y3="2.03672"
                           yFract="0.45410602"
                           z3="8.68753"
                           zFract="0.38831426"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06528"
                           xFract="0.13652015"
                           y3="0.62514"
                           yFract="0.13938089"
                           z3="5.36319"
                           zFract="0.24875428"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36863"
                           xFract="0.13748273"
                           y3="2.88525"
                           yFract="0.64329382"
                           z3="5.51066"
                           zFract="0.24817197"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67579"
                           xFract="0.64002812"
                           y3="0.63576"
                           yFract="0.14174872"
                           z3="5.51464"
                           zFract="0.24834469"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94304"
                           xFract="0.63699244"
                           y3="2.86903"
                           yFract="0.63967742"
                           z3="5.74265"
                           zFract="0.2517088"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26696"
                           xFract="0.2905776"
                           y3="1.32981"
                           yFract="0.29649374"
                           z3="7.49592"
                           zFract="0.34466729"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54551"
                           xFract="0.29055839"
                           y3="3.55559"
                           yFract="0.79275248"
                           z3="7.90965"
                           zFract="0.35676792"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84237"
                           xFract="0.78888902"
                           y3="1.32612"
                           yFract="0.29567102"
                           z3="7.93759"
                           zFract="0.35806663"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15672"
                           xFract="0.79273456"
                           y3="3.57942"
                           yFract="0.7980656"
                           z3="7.96752"
                           zFract="0.35192199"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.3946"
                           xFract="0.57001697"
                           y3="2.51739"
                           yFract="0.56127595"
                           z3="10.60296"
                           zFract="0.48304023"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35379"
                           xFract="0.94804205"
                           y3="4.26481"
                           yFract="0.9508798"
                           z3="8.9724"
                           zFract="0.39470283"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23686"
                           xFract="0.44366178"
                           y3="-0.10095"
                           yFract="-0.02250776"
                           z3="8.35863"
                           zFract="0.38782009"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3902"
                           xFract="0.43418269"
                           y3="1.99205"
                           yFract="0.44414642"
                           z3="8.56941"
                           zFract="0.39093477"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.20907"
                           xFract="0.97386674"
                           y3="2.03964"
                           yFract="0.45475706"
                           z3="8.68872"
                           zFract="0.38834682"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06607"
                           xFract="0.13665399"
                           y3="0.62531"
                           yFract="0.13941879"
                           z3="5.36654"
                           zFract="0.24890967"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36925"
                           xFract="0.13742268"
                           y3="2.88687"
                           yFract="0.64365502"
                           z3="5.5143"
                           zFract="0.2483391"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6782"
                           xFract="0.63991763"
                           y3="0.64095"
                           yFract="0.14290588"
                           z3="5.5194"
                           zFract="0.2485535"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9420"
                           xFract="0.63674917"
                           y3="2.86941"
                           yFract="0.63976215"
                           z3="5.74672"
                           zFract="0.25190306"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26728"
                           xFract="0.29093489"
                           y3="1.32715"
                           yFract="0.29590067"
                           z3="7.49255"
                           zFract="0.34451191"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54839"
                           xFract="0.29188151"
                           y3="3.54869"
                           yFract="0.79121406"
                           z3="7.92079"
                           zFract="0.35729638"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84335"
                           xFract="0.78910847"
                           y3="1.32585"
                           yFract="0.29561082"
                           z3="7.95635"
                           zFract="0.35894878"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15418"
                           xFract="0.79201472"
                           y3="3.58148"
                           yFract="0.7985249"
                           z3="7.95929"
                           zFract="0.35153784"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.34094"
                           xFract="0.56328799"
                           y3="2.48457"
                           yFract="0.55395842"
                           z3="10.59145"
                           zFract="0.48270719"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35382"
                           xFract="0.94850875"
                           y3="4.26066"
                           yFract="0.94995452"
                           z3="8.97332"
                           zFract="0.39475305"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23325"
                           xFract="0.44296275"
                           y3="-0.10094"
                           yFract="-0.02250553"
                           z3="8.3509"
                           zFract="0.38746603"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.38224"
                           xFract="0.43358115"
                           y3="1.98361"
                           yFract="0.44226464"
                           z3="8.57183"
                           zFract="0.39108593"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.2220"
                           xFract="0.97571677"
                           y3="2.04549"
                           yFract="0.45606138"
                           z3="8.69109"
                           zFract="0.38841148"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06764"
                           xFract="0.13692087"
                           y3="0.62564"
                           yFract="0.13949237"
                           z3="5.37324"
                           zFract="0.24922049"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3705"
                           xFract="0.13730561"
                           y3="2.8901"
                           yFract="0.64437518"
                           z3="5.52158"
                           zFract="0.24867334"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68302"
                           xFract="0.63969443"
                           y3="0.65135"
                           yFract="0.14522465"
                           z3="5.52894"
                           zFract="0.24897203"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93991"
                           xFract="0.63626182"
                           y3="2.87016"
                           yFract="0.63992937"
                           z3="5.75487"
                           zFract="0.25229211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26791"
                           xFract="0.29164643"
                           y3="1.32184"
                           yFract="0.29471675"
                           z3="7.48581"
                           zFract="0.34420118"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55415"
                           xFract="0.29452996"
                           y3="3.53487"
                           yFract="0.78813276"
                           z3="7.94308"
                           zFract="0.3583538"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84531"
                           xFract="0.78954626"
                           y3="1.32532"
                           yFract="0.29549265"
                           z3="7.99387"
                           zFract="0.36071307"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14909"
                           xFract="0.79057421"
                           y3="3.58559"
                           yFract="0.79944126"
                           z3="7.94284"
                           zFract="0.35077005"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.23363"
                           xFract="0.54983309"
                           y3="2.41892"
                           yFract="0.53932113"
                           z3="10.56843"
                           zFract="0.48204109"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35387"
                           xFract="0.94944135"
                           y3="4.25235"
                           yFract="0.94810172"
                           z3="8.97517"
                           zFract="0.39485402"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22604"
                           xFract="0.44156774"
                           y3="-0.10093"
                           yFract="-0.0225033"
                           z3="8.33543"
                           zFract="0.38675741"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.36631"
                           xFract="0.43237504"
                           y3="1.96674"
                           yFract="0.43850332"
                           z3="8.57668"
                           zFract="0.39138875"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.24785"
                           xFract="0.979416"
                           y3="2.05718"
                           yFract="0.45866777"
                           z3="8.69584"
                           zFract="0.38854133"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06694"
                           xFract="0.1368022"
                           y3="0.62549"
                           yFract="0.13945892"
                           z3="5.37024"
                           zFract="0.24908131"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36994"
                           xFract="0.13735727"
                           y3="2.88866"
                           yFract="0.64405412"
                           z3="5.51832"
                           zFract="0.24852366"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68086"
                           xFract="0.63979328"
                           y3="0.6467"
                           yFract="0.14418789"
                           z3="5.52467"
                           zFract="0.2487847"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94084"
                           xFract="0.63647938"
                           y3="2.86982"
                           yFract="0.63985356"
                           z3="5.75123"
                           zFract="0.25211837"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26763"
                           xFract="0.29132796"
                           y3="1.32422"
                           yFract="0.2952474"
                           z3="7.48882"
                           zFract="0.34433993"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55157"
                           xFract="0.29334481"
                           y3="3.54105"
                           yFract="0.78951065"
                           z3="7.93311"
                           zFract="0.35788085"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84443"
                           xFract="0.78934948"
                           y3="1.32556"
                           yFract="0.29554616"
                           z3="7.97709"
                           zFract="0.35992403"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15137"
                           xFract="0.79121935"
                           y3="3.58375"
                           yFract="0.79903102"
                           z3="7.9502"
                           zFract="0.35111356"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.28161"
                           xFract="0.55584934"
                           y3="2.44827"
                           yFract="0.54586499"
                           z3="10.57872"
                           zFract="0.4823388"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35385"
                           xFract="0.94902544"
                           y3="4.25606"
                           yFract="0.9489289"
                           z3="8.97434"
                           zFract="0.39480874"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22926"
                           xFract="0.44219137"
                           y3="-0.10094"
                           yFract="-0.02250553"
                           z3="8.34234"
                           zFract="0.38707394"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.37343"
                           xFract="0.43291302"
                           y3="1.97429"
                           yFract="0.44018666"
                           z3="8.57451"
                           zFract="0.39125328"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.23629"
                           xFract="0.97776198"
                           y3="2.05195"
                           yFract="0.45750169"
                           z3="8.69372"
                           zFract="0.38848346"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06655"
                           xFract="0.13674457"
                           y3="0.62533"
                           yFract="0.13942325"
                           z3="5.3702"
                           zFract="0.24908082"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37026"
                           xFract="0.13737693"
                           y3="2.88904"
                           yFract="0.64413884"
                           z3="5.51809"
                           zFract="0.24851125"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68146"
                           xFract="0.63984153"
                           y3="0.64731"
                           yFract="0.1443239"
                           z3="5.52456"
                           zFract="0.24877677"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94097"
                           xFract="0.63647785"
                           y3="2.87006"
                           yFract="0.63990707"
                           z3="5.75181"
                           zFract="0.25214494"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26743"
                           xFract="0.29130485"
                           y3="1.32408"
                           yFract="0.29521618"
                           z3="7.48784"
                           zFract="0.34429453"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5508"
                           xFract="0.29325036"
                           y3="3.54056"
                           yFract="0.7894014"
                           z3="7.93442"
                           zFract="0.35794565"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8452"
                           xFract="0.78951611"
                           y3="1.3254"
                           yFract="0.29551049"
                           z3="7.98109"
                           zFract="0.36011068"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15161"
                           xFract="0.79121466"
                           y3="3.58421"
                           yFract="0.79913358"
                           z3="7.94863"
                           zFract="0.35103808"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.26959"
                           xFract="0.55436515"
                           y3="2.44071"
                           yFract="0.54417942"
                           z3="10.5770"
                           zFract="0.48230501"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35373"
                           xFract="0.94908887"
                           y3="4.25528"
                           yFract="0.94875499"
                           z3="8.97445"
                           zFract="0.39481558"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22991"
                           xFract="0.44232148"
                           y3="-0.10098"
                           yFract="-0.02251445"
                           z3="8.34153"
                           zFract="0.38703394"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.37185"
                           xFract="0.43287633"
                           y3="1.97187"
                           yFract="0.4396471"
                           z3="8.57608"
                           zFract="0.39133591"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.23816"
                           xFract="0.97800911"
                           y3="2.05298"
                           yFract="0.45773134"
                           z3="8.69394"
                           zFract="0.38848672"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06539"
                           xFract="0.13657584"
                           y3="0.62483"
                           yFract="0.13931177"
                           z3="5.37008"
                           zFract="0.24907934"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37123"
                           xFract="0.13743674"
                           y3="2.89019"
                           yFract="0.64439524"
                           z3="5.51739"
                           zFract="0.24847353"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68326"
                           xFract="0.63998628"
                           y3="0.64914"
                           yFract="0.14473191"
                           z3="5.5242"
                           zFract="0.24875154"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94135"
                           xFract="0.63647358"
                           y3="2.87076"
                           yFract="0.64006314"
                           z3="5.75358"
                           zFract="0.25222613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26683"
                           xFract="0.29123328"
                           y3="1.32368"
                           yFract="0.295127"
                           z3="7.48491"
                           zFract="0.34415878"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5485"
                           xFract="0.29296897"
                           y3="3.53909"
                           yFract="0.78907365"
                           z3="7.93833"
                           zFract="0.3581391"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84751"
                           xFract="0.7900149"
                           y3="1.32493"
                           yFract="0.2954057"
                           z3="7.99309"
                           zFract="0.36067059"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15234"
                           xFract="0.79120586"
                           y3="3.58556"
                           yFract="0.79943457"
                           z3="7.94394"
                           zFract="0.35081259"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.23353"
                           xFract="0.54991371"
                           y3="2.41802"
                           yFract="0.53912047"
                           z3="10.57185"
                           zFract="0.48220414"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35337"
                           xFract="0.94927916"
                           y3="4.25294"
                           yFract="0.94823327"
                           z3="8.97479"
                           zFract="0.39483656"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23184"
                           xFract="0.44270571"
                           y3="-0.10108"
                           yFract="-0.02253674"
                           z3="8.33909"
                           zFract="0.38691349"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3671"
                           xFract="0.43276322"
                           y3="1.96462"
                           yFract="0.43803064"
                           z3="8.58078"
                           zFract="0.39158332"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.24378"
                           xFract="0.97875577"
                           y3="2.05604"
                           yFract="0.4584136"
                           z3="8.69462"
                           zFract="0.38849746"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06306"
                           xFract="0.13623645"
                           y3="0.62383"
                           yFract="0.13908881"
                           z3="5.36982"
                           zFract="0.24907548"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37316"
                           xFract="0.13755442"
                           y3="2.89249"
                           yFract="0.64490805"
                           z3="5.51598"
                           zFract="0.24839764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68686"
                           xFract="0.64027577"
                           y3="0.6528"
                           yFract="0.14554795"
                           z3="5.5235"
                           zFract="0.24870204"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94212"
                           xFract="0.63646473"
                           y3="2.87218"
                           yFract="0.64037974"
                           z3="5.7571"
                           zFract="0.2523875"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26564"
                           xFract="0.29109317"
                           y3="1.32287"
                           yFract="0.2949464"
                           z3="7.47905"
                           zFract="0.34388727"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54389"
                           xFract="0.29240313"
                           y3="3.53616"
                           yFract="0.78842038"
                           z3="7.94614"
                           zFract="0.35852553"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85214"
                           xFract="0.79101441"
                           y3="1.32399"
                           yFract="0.29519612"
                           z3="8.0171"
                           zFract="0.36179086"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15379"
                           xFract="0.7911841"
                           y3="3.58828"
                           yFract="0.80004102"
                           z3="7.93455"
                           zFract="0.35036112"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.16141"
                           xFract="0.54101082"
                           y3="2.37264"
                           yFract="0.52900257"
                           z3="10.56154"
                           zFract="0.48200192"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35265"
                           xFract="0.94965973"
                           y3="4.24826"
                           yFract="0.94718982"
                           z3="8.97547"
                           zFract="0.39487851"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.2357"
                           xFract="0.44347639"
                           y3="-0.1013"
                           yFract="-0.02258579"
                           z3="8.3342"
                           zFract="0.38667216"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.35761"
                           xFract="0.43254004"
                           y3="1.95011"
                           yFract="0.4347955"
                           z3="8.59018"
                           zFract="0.39207815"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.25502"
                           xFract="0.98024686"
                           y3="2.06218"
                           yFract="0.45978257"
                           z3="8.69597"
                           zFract="0.38851842"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05842"
                           xFract="0.13556041"
                           y3="0.62184"
                           yFract="0.13864512"
                           z3="5.36932"
                           zFract="0.24906861"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37701"
                           xFract="0.13778785"
                           y3="2.89709"
                           yFract="0.64593367"
                           z3="5.51318"
                           zFract="0.24824683"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69405"
                           xFract="0.64085283"
                           y3="0.66012"
                           yFract="0.14718001"
                           z3="5.52209"
                           zFract="0.24860258"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94366"
                           xFract="0.63644926"
                           y3="2.8750"
                           yFract="0.64100849"
                           z3="5.76415"
                           zFract="0.25271075"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26325"
                           xFract="0.29081215"
                           y3="1.32124"
                           yFract="0.29458298"
                           z3="7.46732"
                           zFract="0.34334383"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53467"
                           xFract="0.29127147"
                           y3="3.5303"
                           yFract="0.78711383"
                           z3="7.96178"
                           zFract="0.35929934"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86139"
                           xFract="0.7930115"
                           y3="1.32211"
                           yFract="0.29477695"
                           z3="8.0651"
                           zFract="0.36403049"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15671"
                           xFract="0.79114444"
                           y3="3.59372"
                           yFract="0.80125392"
                           z3="7.91578"
                           zFract="0.34945862"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.01716"
                           xFract="0.52320311"
                           y3="2.28188"
                           yFract="0.50876677"
                           z3="10.54093"
                           zFract="0.48159798"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3512"
                           xFract="0.95042006"
                           y3="4.23889"
                           yFract="0.94510069"
                           z3="8.97682"
                           zFract="0.394962"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24343"
                           xFract="0.44501969"
                           y3="-0.10174"
                           yFract="-0.0226839"
                           z3="8.32444"
                           zFract="0.38619041"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.33862"
                           xFract="0.43209064"
                           y3="1.9211"
                           yFract="0.42832745"
                           z3="8.60897"
                           zFract="0.39306733"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.27749"
                           xFract="0.98322934"
                           y3="2.07444"
                           yFract="0.46251605"
                           z3="8.69867"
                           zFract="0.38856041"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0563"
                           xFract="0.135145"
                           y3="0.62189"
                           yFract="0.13865627"
                           z3="5.3644"
                           zFract="0.24884267"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37888"
                           xFract="0.13834263"
                           y3="2.89535"
                           yFract="0.64554572"
                           z3="5.50757"
                           zFract="0.24797983"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69363"
                           xFract="0.64072499"
                           y3="0.66054"
                           yFract="0.14727365"
                           z3="5.51643"
                           zFract="0.24833623"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94568"
                           xFract="0.63668985"
                           y3="2.87635"
                           yFract="0.64130949"
                           z3="5.76448"
                           zFract="0.25271823"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26326"
                           xFract="0.29085184"
                           y3="1.3209"
                           yFract="0.29450717"
                           z3="7.45878"
                           zFract="0.34294171"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53431"
                           xFract="0.29138401"
                           y3="3.52866"
                           yFract="0.78674818"
                           z3="7.95827"
                           zFract="0.35913763"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86409"
                           xFract="0.79296041"
                           y3="1.32727"
                           yFract="0.29592742"
                           z3="8.07811"
                           zFract="0.3646275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1599"
                           xFract="0.79180003"
                           y3="3.59337"
                           yFract="0.80117589"
                           z3="7.91078"
                           zFract="0.34921425"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.95431"
                           xFract="0.5155715"
                           y3="2.24119"
                           yFract="0.49969455"
                           z3="10.53872"
                           zFract="0.48174309"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34717"
                           xFract="0.95003632"
                           y3="4.23533"
                           yFract="0.94430695"
                           z3="8.98042"
                           zFract="0.39514931"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25265"
                           xFract="0.44736416"
                           y3="-0.1068"
                           yFract="-0.02381207"
                           z3="8.3252"
                           zFract="0.38620809"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.33466"
                           xFract="0.43233239"
                           y3="1.91203"
                           yFract="0.4263052"
                           z3="8.62663"
                           zFract="0.39392657"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.27719"
                           xFract="0.982445"
                           y3="2.08098"
                           yFract="0.46397421"
                           z3="8.69978"
                           zFract="0.38860269"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05512"
                           xFract="0.13491354"
                           y3="0.62192"
                           yFract="0.13866296"
                           z3="5.36166"
                           zFract="0.24871684"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37992"
                           xFract="0.13865142"
                           y3="2.89438"
                           yFract="0.64532944"
                           z3="5.50445"
                           zFract="0.24783134"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6934"
                           xFract="0.64065498"
                           y3="0.66077"
                           yFract="0.14732493"
                           z3="5.51329"
                           zFract="0.24818846"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94681"
                           xFract="0.63682502"
                           y3="2.8771"
                           yFract="0.64147671"
                           z3="5.76466"
                           zFract="0.2527222"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26326"
                           xFract="0.29087295"
                           y3="1.32071"
                           yFract="0.29446481"
                           z3="7.45402"
                           zFract="0.34271759"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5341"
                           xFract="0.29144448"
                           y3="3.52775"
                           yFract="0.78654529"
                           z3="7.95631"
                           zFract="0.35904734"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86559"
                           xFract="0.79293165"
                           y3="1.33014"
                           yFract="0.29656732"
                           z3="8.08535"
                           zFract="0.36495974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16168"
                           xFract="0.79216637"
                           y3="3.59317"
                           yFract="0.8011313"
                           z3="7.9080"
                           zFract="0.34907837"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.91932"
                           xFract="0.51132248"
                           y3="2.21854"
                           yFract="0.49464451"
                           z3="10.53749"
                           zFract="0.48182389"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34492"
                           xFract="0.94982124"
                           y3="4.23335"
                           yFract="0.94386549"
                           z3="8.98242"
                           zFract="0.39525341"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25779"
                           xFract="0.44867107"
                           y3="-0.10962"
                           yFract="-0.02444082"
                           z3="8.32562"
                           zFract="0.38621777"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.33245"
                           xFract="0.43246489"
                           y3="1.90699"
                           yFract="0.42518149"
                           z3="8.63646"
                           zFract="0.39440484"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.27702"
                           xFract="0.98200787"
                           y3="2.08462"
                           yFract="0.46478578"
                           z3="8.7004"
                           zFract="0.38862633"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05276"
                           xFract="0.13445173"
                           y3="0.62197"
                           yFract="0.1386741"
                           z3="5.35618"
                           zFract="0.24846518"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3820"
                           xFract="0.139269"
                           y3="2.89244"
                           yFract="0.6448969"
                           z3="5.49821"
                           zFract="0.24753437"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69293"
                           xFract="0.64051081"
                           y3="0.66125"
                           yFract="0.14743195"
                           z3="5.50699"
                           zFract="0.24789197"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94906"
                           xFract="0.63709341"
                           y3="2.8786"
                           yFract="0.64181114"
                           z3="5.76501"
                           zFract="0.25272971"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26326"
                           xFract="0.29091515"
                           y3="1.32033"
                           yFract="0.29438008"
                           z3="7.44451"
                           zFract="0.34226984"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5337"
                           xFract="0.29156928"
                           y3="3.52593"
                           yFract="0.7861395"
                           z3="7.9524"
                           zFract="0.35886718"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86859"
                           xFract="0.79287303"
                           y3="1.33589"
                           yFract="0.29784933"
                           z3="8.09984"
                           zFract="0.36562468"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16524"
                           xFract="0.79289905"
                           y3="3.59277"
                           yFract="0.80104211"
                           z3="7.90243"
                           zFract="0.34880614"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.84934"
                           xFract="0.50282443"
                           y3="2.17324"
                           yFract="0.48454445"
                           z3="10.53503"
                           zFract="0.48198548"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34043"
                           xFract="0.94939299"
                           y3="4.22939"
                           yFract="0.94298257"
                           z3="8.98643"
                           zFract="0.39546205"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26806"
                           xFract="0.45128406"
                           y3="-0.11527"
                           yFract="-0.02570054"
                           z3="8.32647"
                           zFract="0.38623765"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.32804"
                           xFract="0.43273292"
                           y3="1.8969"
                           yFract="0.42293183"
                           z3="8.65612"
                           zFract="0.39536138"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.27668"
                           xFract="0.98113249"
                           y3="2.09191"
                           yFract="0.46641116"
                           z3="8.70164"
                           zFract="0.38867361"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.04803"
                           xFract="0.13352396"
                           y3="0.62209"
                           yFract="0.13870086"
                           z3="5.34522"
                           zFract="0.24796187"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38616"
                           xFract="0.14050417"
                           y3="2.88856"
                           yFract="0.64403182"
                           z3="5.48572"
                           zFract="0.24693994"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69199"
                           xFract="0.64022468"
                           y3="0.66219"
                           yFract="0.14764153"
                           z3="5.49441"
                           zFract="0.24729997"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95356"
                           xFract="0.6376291"
                           y3="2.88161"
                           yFract="0.64248225"
                           z3="5.76573"
                           zFract="0.25274564"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26327"
                           xFract="0.29100149"
                           y3="1.31957"
                           yFract="0.29421063"
                           z3="7.42548"
                           zFract="0.34137382"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53289"
                           xFract="0.29181806"
                           y3="3.52228"
                           yFract="0.7853257"
                           z3="7.94459"
                           zFract="0.35850737"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87458"
                           xFract="0.79275608"
                           y3="1.34737"
                           yFract="0.30040891"
                           z3="8.12881"
                           zFract="0.36695415"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17236"
                           xFract="0.7943644"
                           y3="3.59197"
                           yFract="0.80086375"
                           z3="7.89129"
                           zFract="0.34826169"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.70937"
                           xFract="0.48582751"
                           y3="2.08263"
                           yFract="0.46434209"
                           z3="10.5301"
                           zFract="0.48230825"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33144"
                           xFract="0.94853569"
                           y3="4.22146"
                           yFract="0.9412145"
                           z3="8.99444"
                           zFract="0.3958789"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.2886"
                           xFract="0.45650782"
                           y3="-0.12655"
                           yFract="-0.02821552"
                           z3="8.32817"
                           zFract="0.38627737"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.31922"
                           xFract="0.43327011"
                           y3="1.87671"
                           yFract="0.41843028"
                           z3="8.69544"
                           zFract="0.39727447"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.27601"
                           xFract="0.97938478"
                           y3="2.10648"
                           yFract="0.46965967"
                           z3="8.70412"
                           zFract="0.38876814"/>
                  </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="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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.04586"
                           xFract="0.13308"
                           y3="0.62231"
                           yFract="0.13874991"
                           z3="5.33808"
                           zFract="0.24763112"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38775"
                           xFract="0.14113143"
                           y3="2.88568"
                           yFract="0.6433897"
                           z3="5.48081"
                           zFract="0.24670866"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68989"
                           xFract="0.64011078"
                           y3="0.65956"
                           yFract="0.14705515"
                           z3="5.48945"
                           zFract="0.24707656"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95417"
                           xFract="0.63780922"
                           y3="2.88105"
                           yFract="0.6423574"
                           z3="5.76333"
                           zFract="0.25263166"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26496"
                           xFract="0.29177135"
                           y3="1.31558"
                           yFract="0.29332103"
                           z3="7.42374"
                           zFract="0.34129357"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53634"
                           xFract="0.29171649"
                           y3="3.5292"
                           yFract="0.78686858"
                           z3="7.93056"
                           zFract="0.35782435"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87439"
                           xFract="0.79301921"
                           y3="1.34467"
                           yFract="0.29980692"
                           z3="8.13074"
                           zFract="0.3670502"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17734"
                           xFract="0.79502287"
                           y3="3.59471"
                           yFract="0.80147465"
                           z3="7.88916"
                           zFract="0.34814231"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.63516"
                           xFract="0.4768904"
                           y3="2.03392"
                           yFract="0.45348174"
                           z3="10.53253"
                           zFract="0.48271831"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33106"
                           xFract="0.94856107"
                           y3="4.22057"
                           yFract="0.94101607"
                           z3="8.99571"
                           zFract="0.39594136"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29548"
                           xFract="0.45879528"
                           y3="-0.13517"
                           yFract="-0.03013743"
                           z3="8.32768"
                           zFract="0.38624881"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.31522"
                           xFract="0.43299324"
                           y3="1.87224"
                           yFract="0.41743365"
                           z3="8.73134"
                           zFract="0.39898615"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.27191"
                           xFract="0.97810457"
                           y3="2.11087"
                           yFract="0.47063847"
                           z3="8.70614"
                           zFract="0.38886788"/>
                  </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="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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.03933"
                           xFract="0.13174426"
                           y3="0.62297"
                           yFract="0.13889706"
                           z3="5.31667"
                           zFract="0.24663938"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39252"
                           xFract="0.14301096"
                           y3="2.87706"
                           yFract="0.64146779"
                           z3="5.46609"
                           zFract="0.24601525"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68359"
                           xFract="0.6397702"
                           y3="0.65166"
                           yFract="0.14529377"
                           z3="5.4746"
                           zFract="0.24640776"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95598"
                           xFract="0.63834351"
                           y3="2.87939"
                           yFract="0.64198728"
                           z3="5.75614"
                           zFract="0.2522902"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27002"
                           xFract="0.29407679"
                           y3="1.30363"
                           yFract="0.29065666"
                           z3="7.41854"
                           zFract="0.34105375"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54672"
                           xFract="0.2914176"
                           y3="3.54996"
                           yFract="0.79149722"
                           z3="7.88846"
                           zFract="0.35577473"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8738"
                           xFract="0.79380698"
                           y3="1.33655"
                           yFract="0.29799649"
                           z3="8.13653"
                           zFract="0.36733846"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19228"
                           xFract="0.79700049"
                           y3="3.60291"
                           yFract="0.80330292"
                           z3="7.88277"
                           zFract="0.34778422"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.41251"
                           xFract="0.45007743"
                           y3="1.88777"
                           yFract="0.42089621"
                           z3="10.53982"
                           zFract="0.48394857"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32992"
                           xFract="0.9486361"
                           y3="4.21791"
                           yFract="0.940423"
                           z3="8.99952"
                           zFract="0.39612874"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.31609"
                           xFract="0.46565075"
                           y3="-0.16102"
                           yFract="-0.03590093"
                           z3="8.32623"
                           zFract="0.38616415"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.30324"
                           xFract="0.4321665"
                           y3="1.85883"
                           yFract="0.41444376"
                           z3="8.83902"
                           zFract="0.40412018"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.25964"
                           xFract="0.97427084"
                           y3="2.12403"
                           yFract="0.47357261"
                           z3="8.7122"
                           zFract="0.38916703"/>
                  </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="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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.02627"
                           xFract="0.12907389"
                           y3="0.62428"
                           yFract="0.13918914"
                           z3="5.27384"
                           zFract="0.24465546"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40206"
                           xFract="0.14677115"
                           y3="2.85981"
                           yFract="0.63762174"
                           z3="5.43664"
                           zFract="0.24462798"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67099"
                           xFract="0.63908904"
                           y3="0.63586"
                           yFract="0.14177101"
                           z3="5.44489"
                           zFract="0.24506969"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9596"
                           xFract="0.63941209"
                           y3="2.87607"
                           yFract="0.64124706"
                           z3="5.74176"
                           zFract="0.25160729"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28015"
                           xFract="0.29869182"
                           y3="1.27971"
                           yFract="0.28532347"
                           z3="7.40813"
                           zFract="0.34057364"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56746"
                           xFract="0.29081483"
                           y3="3.59149"
                           yFract="0.80075672"
                           z3="7.80426"
                           zFract="0.35167553"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87263"
                           xFract="0.79538332"
                           y3="1.32032"
                           yFract="0.29437785"
                           z3="8.1481"
                           zFract="0.36791447"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22216"
                           xFract="0.80095574"
                           y3="3.61931"
                           yFract="0.80695946"
                           z3="7.86999"
                           zFract="0.34706804"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.96722"
                           xFract="0.39645231"
                           y3="1.59548"
                           yFract="0.35572738"
                           z3="10.5544"
                           zFract="0.48640906"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32764"
                           xFract="0.94878727"
                           y3="4.21258"
                           yFract="0.93923462"
                           z3="9.00713"
                           zFract="0.39650302"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.35733"
                           xFract="0.47936556"
                           y3="-0.21272"
                           yFract="-0.04742794"
                           z3="8.32332"
                           zFract="0.38599429"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.27926"
                           xFract="0.43050916"
                           y3="1.83201"
                           yFract="0.40846399"
                           z3="9.05439"
                           zFract="0.41438878"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.23508"
                           xFract="0.96659952"
                           y3="2.15035"
                           yFract="0.47944091"
                           z3="8.72433"
                           zFract="0.38976587"/>
                  </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 a19" order="S"/>
                     <bond atomRefs2="a13 a14" 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.03311"
                           xFract="0.1304729"
                           y3="0.62359"
                           yFract="0.1390353"
                           z3="5.29628"
                           zFract="0.24569492"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39706"
                           xFract="0.1448005"
                           y3="2.86885"
                           yFract="0.63963729"
                           z3="5.45206"
                           zFract="0.24535435"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67759"
                           xFract="0.63944541"
                           y3="0.64414"
                           yFract="0.14361712"
                           z3="5.46045"
                           zFract="0.24577047"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9577"
                           xFract="0.63885152"
                           y3="2.87781"
                           yFract="0.64163501"
                           z3="5.74929"
                           zFract="0.25196491"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27484"
                           xFract="0.29627364"
                           y3="1.29224"
                           yFract="0.28811715"
                           z3="7.41359"
                           zFract="0.34082547"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55659"
                           xFract="0.29113006"
                           y3="3.56973"
                           yFract="0.79590513"
                           z3="7.84837"
                           zFract="0.35382301"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87324"
                           xFract="0.79455722"
                           y3="1.32882"
                           yFract="0.29627301"
                           z3="8.14204"
                           zFract="0.36761278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2065"
                           xFract="0.79888224"
                           y3="3.61072"
                           yFract="0.80504424"
                           z3="7.87668"
                           zFract="0.34744301"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.2005"
                           xFract="0.42454515"
                           y3="1.74861"
                           yFract="0.38986917"
                           z3="10.54676"
                           zFract="0.48511996"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32883"
                           xFract="0.94870747"
                           y3="4.21537"
                           yFract="0.93985668"
                           z3="9.00314"
                           zFract="0.3963068"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.33573"
                           xFract="0.47218209"
                           y3="-0.18564"
                           yFract="-0.0413902"
                           z3="8.32485"
                           zFract="0.38608353"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.29182"
                           xFract="0.43137695"
                           y3="1.84606"
                           yFract="0.41159657"
                           z3="8.94156"
                           zFract="0.40900918"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.24794"
                           xFract="0.97061728"
                           y3="2.13656"
                           yFract="0.4763663"
                           z3="8.71798"
                           zFract="0.38945239"/>
                  </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 a19" order="S"/>
                     <bond atomRefs2="a13 a14" 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.03269"
                           xFract="0.13035616"
                           y3="0.62391"
                           yFract="0.13910665"
                           z3="5.29253"
                           zFract="0.24551878"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39695"
                           xFract="0.14505467"
                           y3="2.86637"
                           yFract="0.63908435"
                           z3="5.45342"
                           zFract="0.24542294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67564"
                           xFract="0.63943048"
                           y3="0.64088"
                           yFract="0.14289027"
                           z3="5.46013"
                           zFract="0.24576645"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95675"
                           xFract="0.63895328"
                           y3="2.87524"
                           yFract="0.641062"
                           z3="5.74676"
                           zFract="0.25185265"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27605"
                           xFract="0.29633764"
                           y3="1.29377"
                           yFract="0.28845828"
                           z3="7.41519"
                           zFract="0.34089486"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56062"
                           xFract="0.29119948"
                           y3="3.57612"
                           yFract="0.79732984"
                           z3="7.82855"
                           zFract="0.3528662"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87504"
                           xFract="0.79502294"
                           y3="1.32776"
                           yFract="0.29603667"
                           z3="8.13091"
                           zFract="0.36708458"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21081"
                           xFract="0.80009976"
                           y3="3.60726"
                           yFract="0.8042728"
                           z3="7.87559"
                           zFract="0.34738495"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.1316"
                           xFract="0.41626367"
                           y3="1.70324"
                           yFract="0.3797535"
                           z3="10.55584"
                           zFract="0.48582266"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33408"
                           xFract="0.94981574"
                           y3="4.21453"
                           yFract="0.9396694"
                           z3="9.00331"
                           zFract="0.39630107"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.33521"
                           xFract="0.47301226"
                           y3="-0.19402"
                           yFract="-0.0432586"
                           z3="8.32402"
                           zFract="0.38605989"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.28652"
                           xFract="0.43057998"
                           y3="1.84401"
                           yFract="0.4111395"
                           z3="8.98846"
                           zFract="0.41123921"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.24201"
                           xFract="0.96942309"
                           y3="2.13699"
                           yFract="0.47646217"
                           z3="8.71793"
                           zFract="0.38946643"/>
                  </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 a19" order="S"/>
                     <bond atomRefs2="a13 a14" 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.03142"
                           xFract="0.1300029"
                           y3="0.62488"
                           yFract="0.13932292"
                           z3="5.28128"
                           zFract="0.2449904"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39659"
                           xFract="0.14581137"
                           y3="2.85893"
                           yFract="0.63742553"
                           z3="5.45751"
                           zFract="0.24562924"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66979"
                           xFract="0.6393857"
                           y3="0.6311"
                           yFract="0.14070972"
                           z3="5.45918"
                           zFract="0.24575487"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95389"
                           xFract="0.63925665"
                           y3="2.86753"
                           yFract="0.63934298"
                           z3="5.73916"
                           zFract="0.25151544"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27967"
                           xFract="0.29652549"
                           y3="1.29838"
                           yFract="0.28948612"
                           z3="7.4200"
                           zFract="0.34110351"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57271"
                           xFract="0.2914111"
                           y3="3.59526"
                           yFract="0.80159728"
                           z3="7.76909"
                           zFract="0.34999583"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88042"
                           xFract="0.79641956"
                           y3="1.32455"
                           yFract="0.29532097"
                           z3="8.09754"
                           zFract="0.36550104"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22371"
                           xFract="0.80374542"
                           y3="3.59689"
                           yFract="0.80196071"
                           z3="7.87232"
                           zFract="0.34721087"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.92488"
                           xFract="0.39141315"
                           y3="1.56715"
                           yFract="0.34941094"
                           z3="10.58306"
                           zFract="0.48792985"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34983"
                           xFract="0.95314166"
                           y3="4.2120"
                           yFract="0.93910531"
                           z3="9.0038"
                           zFract="0.39628296"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.33365"
                           xFract="0.47550277"
                           y3="-0.21916"
                           yFract="-0.0488638"
                           z3="8.32154"
                           zFract="0.38598945"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.2706"
                           xFract="0.42818633"
                           y3="1.83785"
                           yFract="0.40976607"
                           z3="9.12916"
                           zFract="0.41792939"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.22419"
                           xFract="0.96583247"
                           y3="2.1383"
                           yFract="0.47675425"
                           z3="8.71779"
                           zFract="0.38950906"/>
                  </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 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.02888"
                           xFract="0.1292986"
                           y3="0.6268"
                           yFract="0.139751"
                           z3="5.25878"
                           zFract="0.24393365"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39587"
                           xFract="0.14732478"
                           y3="2.84405"
                           yFract="0.63410789"
                           z3="5.46567"
                           zFract="0.24604091"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6581"
                           xFract="0.63929806"
                           y3="0.61154"
                           yFract="0.13634864"
                           z3="5.45728"
                           zFract="0.24573169"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94818"
                           xFract="0.63986643"
                           y3="2.8521"
                           yFract="0.63590272"
                           z3="5.72397"
                           zFract="0.25084149"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28691"
                           xFract="0.29690342"
                           y3="1.30758"
                           yFract="0.29153735"
                           z3="7.42961"
                           zFract="0.34152036"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59689"
                           xFract="0.29183323"
                           y3="3.63355"
                           yFract="0.8101344"
                           z3="7.65018"
                           zFract="0.34425556"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89118"
                           xFract="0.79921169"
                           y3="1.31814"
                           yFract="0.2938918"
                           z3="8.0308"
                           zFract="0.36233393"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24953"
                           xFract="0.8110395"
                           y3="3.57616"
                           yFract="0.79733876"
                           z3="7.86577"
                           zFract="0.34686216"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.51144"
                           xFract="0.34171209"
                           y3="1.29497"
                           yFract="0.28872583"
                           z3="10.63751"
                           zFract="0.49214471"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38132"
                           xFract="0.95979046"
                           y3="4.20695"
                           yFract="0.93797936"
                           z3="9.00479"
                           zFract="0.3962472"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.33053"
                           xFract="0.48048379"
                           y3="-0.26944"
                           yFract="-0.0600742"
                           z3="8.31657"
                           zFract="0.38584809"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.23877"
                           xFract="0.42340095"
                           y3="1.82553"
                           yFract="0.40701921"
                           z3="9.41055"
                           zFract="0.43130923"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.18856"
                           xFract="0.95865539"
                           y3="2.1409"
                           yFract="0.47733394"
                           z3="8.71752"
                           zFract="0.38959479"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.03017"
                           xFract="0.12965684"
                           y3="0.62582"
                           yFract="0.1395325"
                           z3="5.27019"
                           zFract="0.24446954"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39624"
                           xFract="0.14655779"
                           y3="2.8516"
                           yFract="0.63579124"
                           z3="5.46153"
                           zFract="0.24583204"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66403"
                           xFract="0.63934276"
                           y3="0.62146"
                           yFract="0.1385604"
                           z3="5.45824"
                           zFract="0.24574327"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95108"
                           xFract="0.63955747"
                           y3="2.85993"
                           yFract="0.63764849"
                           z3="5.73168"
                           zFract="0.25118357"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28323"
                           xFract="0.29671063"
                           y3="1.30291"
                           yFract="0.29049613"
                           z3="7.42473"
                           zFract="0.34130869"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58462"
                           xFract="0.29161791"
                           y3="3.61413"
                           yFract="0.80580453"
                           z3="7.71052"
                           zFract="0.3471684"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88572"
                           xFract="0.79779405"
                           y3="1.3214"
                           yFract="0.29461865"
                           z3="8.06466"
                           zFract="0.36394073"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23643"
                           xFract="0.80733851"
                           y3="3.58668"
                           yFract="0.79968429"
                           z3="7.86909"
                           zFract="0.34703893"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.72122"
                           xFract="0.36692986"
                           y3="1.43308"
                           yFract="0.31951876"
                           z3="10.60988"
                           zFract="0.49000598"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36534"
                           xFract="0.95641674"
                           y3="4.20951"
                           yFract="0.93855014"
                           z3="9.00429"
                           zFract="0.39626546"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.33211"
                           xFract="0.47795605"
                           y3="-0.24393"
                           yFract="-0.0543865"
                           z3="8.31909"
                           zFract="0.38591974"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25492"
                           xFract="0.42582907"
                           y3="1.83178"
                           yFract="0.40841271"
                           z3="9.26777"
                           zFract="0.42452017"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.20664"
                           xFract="0.96229739"
                           y3="2.13958"
                           yFract="0.47703963"
                           z3="8.71766"
                           zFract="0.38955143"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03509"
                           xFract="0.13046808"
                           y3="0.62708"
                           yFract="0.13981343"
                           z3="5.27831"
                           zFract="0.2448361"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39277"
                           xFract="0.1456526"
                           y3="2.85371"
                           yFract="0.63626168"
                           z3="5.46855"
                           zFract="0.24616952"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66523"
                           xFract="0.63972469"
                           y3="0.62011"
                           yFract="0.1382594"
                           z3="5.46957"
                           zFract="0.24627627"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95078"
                           xFract="0.64018139"
                           y3="2.85379"
                           yFract="0.63627952"
                           z3="5.72704"
                           zFract="0.25097591"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29015"
                           xFract="0.29729436"
                           y3="1.3097"
                           yFract="0.29201002"
                           z3="7.4343"
                           zFract="0.3417286"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5844"
                           xFract="0.29249164"
                           y3="3.60588"
                           yFract="0.80396511"
                           z3="7.70595"
                           zFract="0.34696734"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88299"
                           xFract="0.79700082"
                           y3="1.32379"
                           yFract="0.29515152"
                           z3="8.02982"
                           zFract="0.36230192"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22901"
                           xFract="0.80624386"
                           y3="3.58362"
                           yFract="0.79900203"
                           z3="7.87751"
                           zFract="0.34746245"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.6956"
                           xFract="0.36379486"
                           y3="1.41671"
                           yFract="0.31586892"
                           z3="10.64036"
                           zFract="0.49154437"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37939"
                           xFract="0.9588387"
                           y3="4.21216"
                           yFract="0.93914098"
                           z3="8.99653"
                           zFract="0.39585461"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.31756"
                           xFract="0.47524307"
                           y3="-0.24483"
                           yFract="-0.05458717"
                           z3="8.30932"
                           zFract="0.38550258"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25054"
                           xFract="0.42505337"
                           y3="1.83114"
                           yFract="0.40827001"
                           z3="9.30661"
                           zFract="0.42636517"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.20113"
                           xFract="0.96239163"
                           y3="2.12914"
                           yFract="0.47471194"
                           z3="8.71355"
                           zFract="0.38939098"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04985"
                           xFract="0.1329018"
                           y3="0.63086"
                           yFract="0.14065621"
                           z3="5.30264"
                           zFract="0.24593434"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38236"
                           xFract="0.14293591"
                           y3="2.86005"
                           yFract="0.63767525"
                           z3="5.48961"
                           zFract="0.24718194"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66882"
                           xFract="0.64087076"
                           y3="0.61604"
                           yFract="0.13735195"
                           z3="5.50354"
                           zFract="0.24787438"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94989"
                           xFract="0.64205621"
                           y3="2.83536"
                           yFract="0.63217038"
                           z3="5.7131"
                           zFract="0.25035199"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3109"
                           xFract="0.29904138"
                           y3="1.33009"
                           yFract="0.29655617"
                           z3="7.46301"
                           zFract="0.34298834"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58373"
                           xFract="0.29510979"
                           y3="3.58114"
                           yFract="0.79844909"
                           z3="7.69226"
                           zFract="0.34636511"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87481"
                           xFract="0.79462085"
                           y3="1.33098"
                           yFract="0.2967546"
                           z3="7.92531"
                           zFract="0.35738591"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20677"
                           xFract="0.80296377"
                           y3="3.57444"
                           yFract="0.79695527"
                           z3="7.90274"
                           zFract="0.34873154"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.61872"
                           xFract="0.35438265"
                           y3="1.36763"
                           yFract="0.30492607"
                           z3="10.73181"
                           zFract="0.49616"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42155"
                           xFract="0.96610873"
                           y3="4.22009"
                           yFract="0.94090905"
                           z3="8.97324"
                           zFract="0.3946216"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.2739"
                           xFract="0.4671033"
                           y3="-0.24754"
                           yFract="-0.05519139"
                           z3="8.28001"
                           zFract="0.38425113"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.23738"
                           xFract="0.42272462"
                           y3="1.8292"
                           yFract="0.40783747"
                           z3="9.42313"
                           zFract="0.43190026"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.18459"
                           xFract="0.96267355"
                           y3="2.09781"
                           yFract="0.46772662"
                           z3="8.70122"
                           zFract="0.38890968"/>
                  </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 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07939"
                           xFract="0.13777422"
                           y3="0.63841"
                           yFract="0.14233956"
                           z3="5.35131"
                           zFract="0.24813127"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36155"
                           xFract="0.13750557"
                           y3="2.87272"
                           yFract="0.64050014"
                           z3="5.53173"
                           zFract="0.24920676"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6760"
                           xFract="0.6431618"
                           y3="0.60791"
                           yFract="0.13553929"
                           z3="5.57148"
                           zFract="0.25107058"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9481"
                           xFract="0.6458039"
                           y3="2.7985"
                           yFract="0.62395209"
                           z3="5.68524"
                           zFract="0.24910513"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35239"
                           xFract="0.3025357"
                           y3="1.37085"
                           yFract="0.305644"
                           z3="7.52043"
                           zFract="0.34550787"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58241"
                           xFract="0.30034995"
                           y3="3.53166"
                           yFract="0.78741706"
                           z3="7.66487"
                           zFract="0.34516013"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85845"
                           xFract="0.78986092"
                           y3="1.34536"
                           yFract="0.29996076"
                           z3="7.71628"
                           zFract="0.34755343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16227"
                           xFract="0.79639862"
                           y3="3.55609"
                           yFract="0.79286396"
                           z3="7.95322"
                           zFract="0.3512707"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.46496"
                           xFract="0.33556047"
                           y3="1.26945"
                           yFract="0.28303591"
                           z3="10.9147"
                           zFract="0.50539084"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.50586"
                           xFract="0.98064685"
                           y3="4.23595"
                           yFract="0.94444519"
                           z3="8.92668"
                           zFract="0.39215655"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18659"
                           xFract="0.45082459"
                           y3="-0.25295"
                           yFract="-0.0563976"
                           z3="8.22139"
                           zFract="0.38174819"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.21108"
                           xFract="0.41806988"
                           y3="1.82533"
                           yFract="0.40697462"
                           z3="9.65617"
                           zFract="0.44297035"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.15151"
                           xFract="0.96323738"
                           y3="2.03515"
                           yFract="0.45375598"
                           z3="8.67656"
                           zFract="0.38794707"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06249"
                           xFract="0.13498675"
                           y3="0.63409"
                           yFract="0.14137637"
                           z3="5.32347"
                           zFract="0.2468746"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37345"
                           xFract="0.14061139"
                           y3="2.86547"
                           yFract="0.63888369"
                           z3="5.50764"
                           zFract="0.2480487"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67189"
                           xFract="0.64185078"
                           y3="0.61256"
                           yFract="0.13657606"
                           z3="5.53262"
                           zFract="0.24924244"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94912"
                           xFract="0.64365991"
                           y3="2.81958"
                           yFract="0.62865208"
                           z3="5.70118"
                           zFract="0.24981855"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32866"
                           xFract="0.30053798"
                           y3="1.34753"
                           yFract="0.30044458"
                           z3="7.48758"
                           zFract="0.34406643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58317"
                           xFract="0.29735382"
                           y3="3.55996"
                           yFract="0.79372681"
                           z3="7.68054"
                           zFract="0.34584951"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86781"
                           xFract="0.79258452"
                           y3="1.33713"
                           yFract="0.2981258"
                           z3="7.83584"
                           zFract="0.35317737"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18772"
                           xFract="0.80015269"
                           y3="3.56659"
                           yFract="0.79520503"
                           z3="7.92434"
                           zFract="0.34981805"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.55291"
                           xFract="0.3463265"
                           y3="1.32561"
                           yFract="0.29555731"
                           z3="10.81008"
                           zFract="0.50011048"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.45763"
                           xFract="0.97232993"
                           y3="4.22688"
                           yFract="0.94242295"
                           z3="8.95331"
                           zFract="0.39356646"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23653"
                           xFract="0.46013515"
                           y3="-0.24985"
                           yFract="-0.05570642"
                           z3="8.25492"
                           zFract="0.38317984"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.22612"
                           xFract="0.4207321"
                           y3="1.82754"
                           yFract="0.40746736"
                           z3="9.52287"
                           zFract="0.43663822"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.17043"
                           xFract="0.9629147"
                           y3="2.07099"
                           yFract="0.46174684"
                           z3="8.69066"
                           zFract="0.38849743"/>
                  </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 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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06961"
                           xFract="0.1364832"
                           y3="0.63301"
                           yFract="0.14113558"
                           z3="5.32623"
                           zFract="0.24698599"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37162"
                           xFract="0.1399655"
                           y3="2.8681"
                           yFract="0.63947007"
                           z3="5.50978"
                           zFract="0.24815049"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67344"
                           xFract="0.6422715"
                           y3="0.61147"
                           yFract="0.13633303"
                           z3="5.53892"
                           zFract="0.24953683"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94899"
                           xFract="0.64375139"
                           y3="2.81853"
                           yFract="0.62841797"
                           z3="5.69405"
                           zFract="0.2494845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32981"
                           xFract="0.30054484"
                           y3="1.34947"
                           yFract="0.30087712"
                           z3="7.5020"
                           zFract="0.34473977"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57746"
                           xFract="0.29693183"
                           y3="3.55382"
                           yFract="0.79235784"
                           z3="7.6794"
                           zFract="0.34582249"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86792"
                           xFract="0.79308557"
                           y3="1.33281"
                           yFract="0.29716262"
                           z3="7.80245"
                           zFract="0.35160994"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1842"
                           xFract="0.79975205"
                           y3="3.56407"
                           yFract="0.79464318"
                           z3="7.93791"
                           zFract="0.35047223"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.54433"
                           xFract="0.34512643"
                           y3="1.32148"
                           yFract="0.29463649"
                           z3="10.8240"
                           zFract="0.50079845"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.46885"
                           xFract="0.97385381"
                           y3="4.23269"
                           yFract="0.94371834"
                           z3="8.94016"
                           zFract="0.39290437"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22329"
                           xFract="0.45719009"
                           y3="-0.24638"
                           yFract="-0.05493276"
                           z3="8.24961"
                           zFract="0.38296188"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.21086"
                           xFract="0.41884254"
                           y3="1.81799"
                           yFract="0.4053381"
                           z3="9.58287"
                           zFract="0.43952718"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.1627"
                           xFract="0.9628563"
                           y3="2.05806"
                           yFract="0.45886398"
                           z3="8.68554"
                           zFract="0.38829992"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07907"
                           xFract="0.13847313"
                           y3="0.63156"
                           yFract="0.14081229"
                           z3="5.32991"
                           zFract="0.24713463"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36917"
                           xFract="0.13910424"
                           y3="2.87159"
                           yFract="0.6402482"
                           z3="5.51264"
                           zFract="0.24828658"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6755"
                           xFract="0.6428308"
                           y3="0.61002"
                           yFract="0.13600974"
                           z3="5.54732"
                           zFract="0.24992937"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94881"
                           xFract="0.64387208"
                           y3="2.81713"
                           yFract="0.62810583"
                           z3="5.68457"
                           zFract="0.24904038"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33135"
                           xFract="0.30055492"
                           y3="1.35206"
                           yFract="0.30145459"
                           z3="7.52118"
                           zFract="0.34563533"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56986"
                           xFract="0.29636991"
                           y3="3.54565"
                           yFract="0.79053626"
                           z3="7.67789"
                           zFract="0.34578687"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86806"
                           xFract="0.79375125"
                           y3="1.32706"
                           yFract="0.2958806"
                           z3="7.75798"
                           zFract="0.3495224"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17952"
                           xFract="0.79922044"
                           y3="3.56071"
                           yFract="0.79389403"
                           z3="7.95598"
                           zFract="0.35134334"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.5329"
                           xFract="0.34352641"
                           y3="1.31599"
                           yFract="0.29341244"
                           z3="10.84252"
                           zFract="0.50171382"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.48379"
                           xFract="0.97588141"
                           y3="4.24044"
                           yFract="0.94544628"
                           z3="8.92266"
                           zFract="0.3920232"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20566"
                           xFract="0.45326748"
                           y3="-0.24175"
                           yFract="-0.05390045"
                           z3="8.24253"
                           zFract="0.3826712"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.19055"
                           xFract="0.41632874"
                           y3="1.80527"
                           yFract="0.40250205"
                           z3="9.66275"
                           zFract="0.44337333"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.15241"
                           xFract="0.96277832"
                           y3="2.04085"
                           yFract="0.45502684"
                           z3="8.67872"
                           zFract="0.3880368"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08586"
                           xFract="0.14013457"
                           y3="0.62842"
                           yFract="0.14011219"
                           z3="5.32295"
                           zFract="0.24679212"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37013"
                           xFract="0.13924097"
                           y3="2.87203"
                           yFract="0.6403463"
                           z3="5.50915"
                           zFract="0.24811852"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67554"
                           xFract="0.64286519"
                           y3="0.60978"
                           yFract="0.13595623"
                           z3="5.54399"
                           zFract="0.24977264"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94911"
                           xFract="0.64319262"
                           y3="2.82377"
                           yFract="0.62958628"
                           z3="5.67831"
                           zFract="0.24873327"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32462"
                           xFract="0.29990242"
                           y3="1.34622"
                           yFract="0.3001525"
                           z3="7.52955"
                           zFract="0.34605914"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56434"
                           xFract="0.29545045"
                           y3="3.54432"
                           yFract="0.79023973"
                           z3="7.67738"
                           zFract="0.34578097"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87303"
                           xFract="0.79565501"
                           y3="1.31857"
                           yFract="0.29398767"
                           z3="7.74218"
                           zFract="0.34877727"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17994"
                           xFract="0.79947712"
                           y3="3.55913"
                           yFract="0.79354176"
                           z3="7.96846"
                           zFract="0.35193319"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.52581"
                           xFract="0.34263883"
                           y3="1.31164"
                           yFract="0.29244257"
                           z3="10.87066"
                           zFract="0.50306833"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.48429"
                           xFract="0.97520508"
                           y3="4.2474"
                           yFract="0.94699807"
                           z3="8.91127"
                           zFract="0.3914731"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20165"
                           xFract="0.45180586"
                           y3="-0.23557"
                           yFract="-0.05252256"
                           z3="8.2464"
                           zFract="0.38285492"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.18741"
                           xFract="0.41590272"
                           y3="1.80364"
                           yFract="0.40213863"
                           z3="9.69142"
                           zFract="0.4447369"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.14394"
                           xFract="0.96218037"
                           y3="2.03149"
                           yFract="0.45293994"
                           z3="8.67525"
                           zFract="0.38791326"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.10623"
                           xFract="0.14511889"
                           y3="0.6190"
                           yFract="0.13801191"
                           z3="5.30209"
                           zFract="0.24576553"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37299"
                           xFract="0.1396484"
                           y3="2.87334"
                           yFract="0.64063838"
                           z3="5.49867"
                           zFract="0.24761395"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67567"
                           xFract="0.64296917"
                           y3="0.60907"
                           yFract="0.13579793"
                           z3="5.53398"
                           zFract="0.24930149"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95002"
                           xFract="0.64115952"
                           y3="2.84366"
                           yFract="0.63402094"
                           z3="5.65953"
                           zFract="0.24781195"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30446"
                           xFract="0.29794849"
                           y3="1.32872"
                           yFract="0.29625071"
                           z3="7.55466"
                           zFract="0.34733047"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54777"
                           xFract="0.2926879"
                           y3="3.54035"
                           yFract="0.78935458"
                           z3="7.67584"
                           zFract="0.3457628"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88792"
                           xFract="0.80136244"
                           y3="1.2931"
                           yFract="0.2883089"
                           z3="7.69479"
                           zFract="0.34654243"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18121"
                           xFract="0.80024908"
                           y3="3.55439"
                           yFract="0.79248493"
                           z3="8.00592"
                           zFract="0.35370367"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.50454"
                           xFract="0.33997386"
                           y3="1.29861"
                           yFract="0.2895374"
                           z3="10.95506"
                           zFract="0.50713089"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.48581"
                           xFract="0.97317885"
                           y3="4.26829"
                           yFract="0.9516557"
                           z3="8.87709"
                           zFract="0.38982225"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18964"
                           xFract="0.44742822"
                           y3="-0.21706"
                           yFract="-0.04839558"
                           z3="8.2580"
                           zFract="0.3834056"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.17799"
                           xFract="0.41462465"
                           y3="1.79875"
                           yFract="0.40104836"
                           z3="9.77746"
                           zFract="0.44882899"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.11854"
                           xFract="0.96038955"
                           y3="2.0034"
                           yFract="0.44667701"
                           z3="8.66482"
                           zFract="0.38754169"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.11137"
                           xFract="0.14637693"
                           y3="0.61662"
                           yFract="0.13748127"
                           z3="5.29682"
                           zFract="0.2455062"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37371"
                           xFract="0.13975094"
                           y3="2.87367"
                           yFract="0.64071195"
                           z3="5.49602"
                           zFract="0.24748638"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67571"
                           xFract="0.6429969"
                           y3="0.60889"
                           yFract="0.13575779"
                           z3="5.53145"
                           zFract="0.24918238"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95025"
                           xFract="0.64064535"
                           y3="2.84869"
                           yFract="0.63514243"
                           z3="5.65478"
                           zFract="0.24757893"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29936"
                           xFract="0.29745341"
                           y3="1.3243"
                           yFract="0.29526523"
                           z3="7.56099"
                           zFract="0.34765102"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54358"
                           xFract="0.29198891"
                           y3="3.53935"
                           yFract="0.78913162"
                           z3="7.67546"
                           zFract="0.34575865"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89168"
                           xFract="0.80280348"
                           y3="1.28667"
                           yFract="0.28687527"
                           z3="7.68282"
                           zFract="0.34597793"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18153"
                           xFract="0.80044422"
                           y3="3.55319"
                           yFract="0.79221738"
                           z3="8.01537"
                           zFract="0.35415031"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.49917"
                           xFract="0.33930219"
                           y3="1.29531"
                           yFract="0.28880164"
                           z3="10.97636"
                           zFract="0.50815618"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.48619"
                           xFract="0.97266591"
                           y3="4.27357"
                           yFract="0.95283292"
                           z3="8.86847"
                           zFract="0.3894059"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18661"
                           xFract="0.44632377"
                           y3="-0.21239"
                           yFract="-0.04735436"
                           z3="8.26093"
                           zFract="0.38354469"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.17562"
                           xFract="0.41430307"
                           y3="1.79752"
                           yFract="0.40077412"
                           z3="9.79917"
                           zFract="0.44986151"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.11212"
                           xFract="0.95993581"
                           y3="1.99631"
                           yFract="0.44509623"
                           z3="8.66219"
                           zFract="0.38744806"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.1139"
                           xFract="0.14683274"
                           y3="0.61692"
                           yFract="0.13754816"
                           z3="5.28437"
                           zFract="0.24491138"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37426"
                           xFract="0.14045479"
                           y3="2.86829"
                           yFract="0.63951243"
                           z3="5.49711"
                           zFract="0.24754517"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67608"
                           xFract="0.6426786"
                           y3="0.6124"
                           yFract="0.13654038"
                           z3="5.52539"
                           zFract="0.24888973"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95336"
                           xFract="0.64055024"
                           y3="2.85496"
                           yFract="0.63654038"
                           z3="5.65582"
                           zFract="0.24760852"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29744"
                           xFract="0.29773749"
                           y3="1.3184"
                           yFract="0.29394977"
                           z3="7.5559"
                           zFract="0.34742643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55514"
                           xFract="0.29547991"
                           y3="3.52804"
                           yFract="0.78660995"
                           z3="7.66989"
                           zFract="0.34548156"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88841"
                           xFract="0.80170484"
                           y3="1.29087"
                           yFract="0.2878117"
                           z3="7.67148"
                           zFract="0.34544568"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17071"
                           xFract="0.79895991"
                           y3="3.54772"
                           yFract="0.79099779"
                           z3="8.02207"
                           zFract="0.35450657"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.49754"
                           xFract="0.33902482"
                           y3="1.29497"
                           yFract="0.28872583"
                           z3="11.01382"
                           zFract="0.50992768"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.47481"
                           xFract="0.96959177"
                           y3="4.28144"
                           yFract="0.95458761"
                           z3="8.86651"
                           zFract="0.38933318"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18844"
                           xFract="0.44669645"
                           y3="-0.21256"
                           yFract="-0.04739227"
                           z3="8.27641"
                           zFract="0.38426957"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.17214"
                           xFract="0.41388351"
                           y3="1.79524"
                           yFract="0.40026577"
                           z3="9.8331"
                           zFract="0.45147514"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.09842"
                           xFract="0.95798023"
                           y3="1.99007"
                           yFract="0.44370496"
                           z3="8.66428"
                           zFract="0.38759655"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.11812"
                           xFract="0.14759305"
                           y3="0.61742"
                           yFract="0.13765964"
                           z3="5.26355"
                           zFract="0.24391672"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37516"
                           xFract="0.14162724"
                           y3="2.8593"
                           yFract="0.63750803"
                           z3="5.49893"
                           zFract="0.2476434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67672"
                           xFract="0.6421504"
                           y3="0.61827"
                           yFract="0.13784915"
                           z3="5.51525"
                           zFract="0.24839998"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95857"
                           xFract="0.64039133"
                           y3="2.86546"
                           yFract="0.63888146"
                           z3="5.65756"
                           zFract="0.24765799"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29423"
                           xFract="0.29821419"
                           y3="1.30852"
                           yFract="0.29174693"
                           z3="7.54738"
                           zFract="0.34705047"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57446"
                           xFract="0.30131411"
                           y3="3.50914"
                           yFract="0.78239601"
                           z3="7.66058"
                           zFract="0.34501841"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88294"
                           xFract="0.79986656"
                           y3="1.2979"
                           yFract="0.2893791"
                           z3="7.65253"
                           zFract="0.34455624"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15261"
                           xFract="0.79647687"
                           y3="3.53857"
                           yFract="0.78895771"
                           z3="8.03327"
                           zFract="0.35510216"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.49482"
                           xFract="0.33856227"
                           y3="1.2944"
                           yFract="0.28859874"
                           z3="11.07644"
                           zFract="0.51288899"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.45578"
                           xFract="0.96445113"
                           y3="4.2946"
                           yFract="0.95752176"
                           z3="8.86324"
                           zFract="0.38921194"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1915"
                           xFract="0.44732024"
                           y3="-0.21285"
                           yFract="-0.04745692"
                           z3="8.3023"
                           zFract="0.38548193"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.16633"
                           xFract="0.41318452"
                           y3="1.79142"
                           yFract="0.39941406"
                           z3="9.88982"
                           zFract="0.45417261"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.0755"
                           xFract="0.95470639"
                           y3="1.97965"
                           yFract="0.44138172"
                           z3="8.66778"
                           zFract="0.38784511"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.11897"
                           xFract="0.14774628"
                           y3="0.61752"
                           yFract="0.13768193"
                           z3="5.25936"
                           zFract="0.24371654"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37534"
                           xFract="0.14186306"
                           y3="2.85749"
                           yFract="0.63710447"
                           z3="5.49929"
                           zFract="0.24766288"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67684"
                           xFract="0.64204254"
                           y3="0.61945"
                           yFract="0.13811225"
                           z3="5.51321"
                           zFract="0.24830148"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95961"
                           xFract="0.64035805"
                           y3="2.86757"
                           yFract="0.6393519"
                           z3="5.65791"
                           zFract="0.24766797"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29358"
                           xFract="0.29830954"
                           y3="1.30653"
                           yFract="0.29130324"
                           z3="7.54567"
                           zFract="0.34697505"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57835"
                           xFract="0.3024893"
                           y3="3.50533"
                           yFract="0.78154654"
                           z3="7.65871"
                           zFract="0.34492538"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88184"
                           xFract="0.7994973"
                           y3="1.29931"
                           yFract="0.28969348"
                           z3="7.64871"
                           zFract="0.34437694"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14897"
                           xFract="0.79597751"
                           y3="3.53673"
                           yFract="0.78854746"
                           z3="8.03553"
                           zFract="0.35522229"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.49428"
                           xFract="0.3384712"
                           y3="1.29428"
                           yFract="0.28857199"
                           z3="11.08903"
                           zFract="0.51348436"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.45195"
                           xFract="0.96341637"
                           y3="4.29725"
                           yFract="0.9581126"
                           z3="8.86258"
                           zFract="0.38918744"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19212"
                           xFract="0.44744677"
                           y3="-0.21291"
                           yFract="-0.0474703"
                           z3="8.3075"
                           zFract="0.38572542"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.16516"
                           xFract="0.41304385"
                           y3="1.79065"
                           yFract="0.39924238"
                           z3="9.90122"
                           zFract="0.45471478"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.07089"
                           xFract="0.95404838"
                           y3="1.97755"
                           yFract="0.44091351"
                           z3="8.66848"
                           zFract="0.38789493"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.10919"
                           xFract="0.14563117"
                           y3="0.61954"
                           yFract="0.13813231"
                           z3="5.25871"
                           zFract="0.24371074"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37442"
                           xFract="0.14199173"
                           y3="2.85473"
                           yFract="0.6364891"
                           z3="5.50768"
                           zFract="0.24806572"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6811"
                           xFract="0.64251072"
                           y3="0.62265"
                           yFract="0.13882572"
                           z3="5.50854"
                           zFract="0.24806365"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96822"
                           xFract="0.64196153"
                           y3="2.86812"
                           yFract="0.63947453"
                           z3="5.65859"
                           zFract="0.24767427"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2876"
                           xFract="0.29758436"
                           y3="1.30265"
                           yFract="0.29043816"
                           z3="7.5322"
                           zFract="0.34636368"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57701"
                           xFract="0.30195481"
                           y3="3.50781"
                           yFract="0.78209948"
                           z3="7.66292"
                           zFract="0.3451236"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8735"
                           xFract="0.79853243"
                           y3="1.29348"
                           yFract="0.28839362"
                           z3="7.64747"
                           zFract="0.34435228"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1509"
                           xFract="0.79681821"
                           y3="3.53252"
                           yFract="0.7876088"
                           z3="8.03641"
                           zFract="0.35526525"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.5044"
                           xFract="0.33938259"
                           y3="1.30369"
                           yFract="0.29067004"
                           z3="11.1259"
                           zFract="0.51517785"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.43631"
                           xFract="0.96033495"
                           y3="4.29777"
                           yFract="0.95822854"
                           z3="8.8546"
                           zFract="0.38885545"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19122"
                           xFract="0.44784585"
                           y3="-0.21807"
                           yFract="-0.04862077"
                           z3="8.33498"
                           zFract="0.3870323"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.15407"
                           xFract="0.41180387"
                           y3="1.78251"
                           yFract="0.39742749"
                           z3="9.95754"
                           zFract="0.45741584"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.06015"
                           xFract="0.95259953"
                           y3="1.9719"
                           yFract="0.43965379"
                           z3="8.67543"
                           zFract="0.38826305"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.10804"
                           xFract="0.14538219"
                           y3="0.61978"
                           yFract="0.13818582"
                           z3="5.25864"
                           zFract="0.24371036"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37431"
                           xFract="0.142006"
                           y3="2.85441"
                           yFract="0.63641775"
                           z3="5.50867"
                           zFract="0.24811325"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6816"
                           xFract="0.6425663"
                           y3="0.62302"
                           yFract="0.13890821"
                           z3="5.50799"
                           zFract="0.24803566"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96924"
                           xFract="0.64215095"
                           y3="2.86819"
                           yFract="0.63949014"
                           z3="5.65867"
                           zFract="0.24767498"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28689"
                           xFract="0.29749818"
                           y3="1.30219"
                           yFract="0.2903356"
                           z3="7.5306"
                           zFract="0.34629106"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57686"
                           xFract="0.3018936"
                           y3="3.5081"
                           yFract="0.78216413"
                           z3="7.66342"
                           zFract="0.34514713"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87251"
                           xFract="0.79841655"
                           y3="1.2928"
                           yFract="0.28824201"
                           z3="7.64732"
                           zFract="0.3443492"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15113"
                           xFract="0.7969182"
                           y3="3.53202"
                           yFract="0.78749732"
                           z3="8.03651"
                           zFract="0.35527013"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.50559"
                           xFract="0.33948827"
                           y3="1.30481"
                           yFract="0.29091975"
                           z3="11.13025"
                           zFract="0.51537764"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.43446"
                           xFract="0.95997063"
                           y3="4.29783"
                           yFract="0.95824192"
                           z3="8.85366"
                           zFract="0.38881637"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19111"
                           xFract="0.44789233"
                           y3="-0.21868"
                           yFract="-0.04875678"
                           z3="8.33823"
                           zFract="0.38718687"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.15276"
                           xFract="0.41165834"
                           y3="1.78154"
                           yFract="0.39721122"
                           z3="9.9642"
                           zFract="0.45773525"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.05888"
                           xFract="0.95242841"
                           y3="1.97123"
                           yFract="0.43950441"
                           z3="8.67625"
                           zFract="0.38830649"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.10141"
                           xFract="0.14403267"
                           y3="0.62039"
                           yFract="0.13832183"
                           z3="5.26168"
                           zFract="0.24387181"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37418"
                           xFract="0.14199197"
                           y3="2.85431"
                           yFract="0.63639546"
                           z3="5.51359"
                           zFract="0.24834577"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68363"
                           xFract="0.6428488"
                           y3="0.62401"
                           yFract="0.13912894"
                           z3="5.50631"
                           zFract="0.24794894"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97358"
                           xFract="0.64306219"
                           y3="2.86754"
                           yFract="0.63934521"
                           z3="5.65929"
                           zFract="0.24769277"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28223"
                           xFract="0.29689603"
                           y3="1.2995"
                           yFract="0.28973584"
                           z3="7.52385"
                           zFract="0.34599074"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57375"
                           xFract="0.30075147"
                           y3="3.51297"
                           yFract="0.78324995"
                           z3="7.66849"
                           zFract="0.34538702"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86767"
                           xFract="0.7979262"
                           y3="1.28879"
                           yFract="0.28734794"
                           z3="7.64963"
                           zFract="0.34447878"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15257"
                           xFract="0.79742316"
                           y3="3.52998"
                           yFract="0.78704249"
                           z3="8.03552"
                           zFract="0.35522271"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.50635"
                           xFract="0.3394786"
                           y3="1.30622"
                           yFract="0.29123413"
                           z3="11.16141"
                           zFract="0.51684228"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42675"
                           xFract="0.95869663"
                           y3="4.29588"
                           yFract="0.95780715"
                           z3="8.84925"
                           zFract="0.38863394"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19021"
                           xFract="0.44809151"
                           y3="-0.22204"
                           yFract="-0.04950592"
                           z3="8.35283"
                           zFract="0.38788347"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.15257"
                           xFract="0.41163716"
                           y3="1.7814"
                           yFract="0.39718001"
                           z3="9.98504"
                           zFract="0.45871863"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.05521"
                           xFract="0.95199988"
                           y3="1.9687"
                           yFract="0.43894032"
                           z3="8.68014"
                           zFract="0.38850472"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.08598"
                           xFract="0.14089189"
                           y3="0.62181"
                           yFract="0.13863843"
                           z3="5.26878"
                           zFract="0.24424872"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37389"
                           xFract="0.14196145"
                           y3="2.85408"
                           yFract="0.63634418"
                           z3="5.52505"
                           zFract="0.24888733"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68833"
                           xFract="0.64350201"
                           y3="0.62631"
                           yFract="0.13964175"
                           z3="5.5024"
                           zFract="0.24774718"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9837"
                           xFract="0.64518639"
                           y3="2.86603"
                           yFract="0.63900854"
                           z3="5.66074"
                           zFract="0.24773446"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27138"
                           xFract="0.29549144"
                           y3="1.29326"
                           yFract="0.28834457"
                           z3="7.50812"
                           zFract="0.3452908"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56653"
                           xFract="0.2980973"
                           y3="3.5243"
                           yFract="0.78577608"
                           z3="7.68029"
                           zFract="0.34594529"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85639"
                           xFract="0.79678277"
                           y3="1.27945"
                           yFract="0.2852655"
                           z3="7.65501"
                           zFract="0.34478059"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15592"
                           xFract="0.79859836"
                           y3="3.52523"
                           yFract="0.78598343"
                           z3="8.0332"
                           zFract="0.35511159"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.50811"
                           xFract="0.33945235"
                           y3="1.30952"
                           yFract="0.29196989"
                           z3="11.23395"
                           zFract="0.52025192"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.40881"
                           xFract="0.95573364"
                           y3="4.29133"
                           yFract="0.95679268"
                           z3="8.83901"
                           zFract="0.3882105"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1881"
                           xFract="0.44855098"
                           y3="-0.22985"
                           yFract="-0.05124724"
                           z3="8.3868"
                           zFract="0.38950427"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.15215"
                           xFract="0.41159372"
                           y3="1.78106"
                           yFract="0.3971042"
                           z3="10.03355"
                           zFract="0.46100764"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04665"
                           xFract="0.95099803"
                           y3="1.96282"
                           yFract="0.43762932"
                           z3="8.68919"
                           zFract="0.38896594"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.08344"
                           xFract="0.14057187"
                           y3="0.62027"
                           yFract="0.13829507"
                           z3="5.27297"
                           zFract="0.24445618"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3760"
                           xFract="0.14219834"
                           y3="2.85562"
                           yFract="0.63668754"
                           z3="5.52655"
                           zFract="0.24894939"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68653"
                           xFract="0.64320843"
                           y3="0.62582"
                           yFract="0.1395325"
                           z3="5.50229"
                           zFract="0.247748"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98309"
                           xFract="0.64503069"
                           y3="2.86637"
                           yFract="0.63908435"
                           z3="5.66342"
                           zFract="0.24786201"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26627"
                           xFract="0.29505661"
                           y3="1.28828"
                           yFract="0.28723423"
                           z3="7.50904"
                           zFract="0.34535724"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56604"
                           xFract="0.29757054"
                           y3="3.52819"
                           yFract="0.78664339"
                           z3="7.68778"
                           zFract="0.34629336"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85212"
                           xFract="0.79571958"
                           y3="1.28159"
                           yFract="0.28574263"
                           z3="7.66045"
                           zFract="0.34504583"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14829"
                           xFract="0.79747644"
                           y3="3.52205"
                           yFract="0.78527442"
                           z3="8.03114"
                           zFract="0.35504179"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.51146"
                           xFract="0.33981013"
                           y3="1.31213"
                           yFract="0.29255182"
                           z3="11.25774"
                           zFract="0.52135958"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.40544"
                           xFract="0.95552304"
                           y3="4.28736"
                           yFract="0.95590753"
                           z3="8.83977"
                           zFract="0.38826268"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18798"
                           xFract="0.44880988"
                           y3="-0.23239"
                           yFract="-0.05181355"
                           z3="8.39387"
                           zFract="0.38984221"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.15054"
                           xFract="0.41140907"
                           y3="1.77992"
                           yFract="0.39685003"
                           z3="10.05459"
                           zFract="0.46200622"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04703"
                           xFract="0.95120477"
                           y3="1.96162"
                           yFract="0.43736177"
                           z3="8.69073"
                           zFract="0.38903946"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.07854"
                           xFract="0.1399522"
                           y3="0.61732"
                           yFract="0.13763734"
                           z3="5.28103"
                           zFract="0.24485527"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38005"
                           xFract="0.14265258"
                           y3="2.85858"
                           yFract="0.6373475"
                           z3="5.52944"
                           zFract="0.24906902"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68306"
                           xFract="0.64264198"
                           y3="0.62488"
                           yFract="0.13932292"
                           z3="5.50208"
                           zFract="0.24774969"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98194"
                           xFract="0.64473506"
                           y3="2.86703"
                           yFract="0.6392315"
                           z3="5.66857"
                           zFract="0.24810705"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25644"
                           xFract="0.29421905"
                           y3="1.27871"
                           yFract="0.28510051"
                           z3="7.51081"
                           zFract="0.34548504"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5651"
                           xFract="0.29655584"
                           y3="3.53569"
                           yFract="0.78831559"
                           z3="7.7022"
                           zFract="0.34696344"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8439"
                           xFract="0.79367284"
                           y3="1.28571"
                           yFract="0.28666123"
                           z3="7.67093"
                           zFract="0.3455568"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13362"
                           xFract="0.79531889"
                           y3="3.51594"
                           yFract="0.78391214"
                           z3="8.02717"
                           zFract="0.35490714"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.5179"
                           xFract="0.34049653"
                           y3="1.31716"
                           yFract="0.2936733"
                           z3="11.30351"
                           zFract="0.52349063"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.39895"
                           xFract="0.95511796"
                           y3="4.27971"
                           yFract="0.95420189"
                           z3="8.84123"
                           zFract="0.38836303"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18775"
                           xFract="0.44930851"
                           y3="-0.23728"
                           yFract="-0.05290382"
                           z3="8.40746"
                           zFract="0.3904918"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.14746"
                           xFract="0.41105685"
                           y3="1.77773"
                           yFract="0.39636175"
                           z3="10.0951"
                           zFract="0.46392879"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04778"
                           xFract="0.95160521"
                           y3="1.95932"
                           yFract="0.43684896"
                           z3="8.6937"
                           zFract="0.38918117"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06875"
                           xFract="0.13871699"
                           y3="0.6114"
                           yFract="0.13631742"
                           z3="5.29715"
                           zFract="0.24565346"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38816"
                           xFract="0.14356299"
                           y3="2.8645"
                           yFract="0.63866742"
                           z3="5.5352"
                           zFract="0.24930732"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67612"
                           xFract="0.6415113"
                           y3="0.62298"
                           yFract="0.13889929"
                           z3="5.50165"
                           zFract="0.24775261"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97963"
                           xFract="0.64414298"
                           y3="2.86834"
                           yFract="0.63952358"
                           z3="5.67889"
                           zFract="0.24859811"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23679"
                           xFract="0.29254698"
                           y3="1.25956"
                           yFract="0.28083084"
                           z3="7.51435"
                           zFract="0.34574064"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56322"
                           xFract="0.29452645"
                           y3="3.55069"
                           yFract="0.79165998"
                           z3="7.73103"
                           zFract="0.34830314"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82746"
                           xFract="0.78958047"
                           y3="1.29394"
                           yFract="0.28849618"
                           z3="7.69188"
                           zFract="0.34657828"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10426"
                           xFract="0.79100104"
                           y3="3.50371"
                           yFract="0.78118534"
                           z3="8.01924"
                           zFract="0.35463838"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.53078"
                           xFract="0.34187043"
                           y3="1.32721"
                           yFract="0.29591404"
                           z3="11.39506"
                           zFract="0.52775323"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38596"
                           xFract="0.95430365"
                           y3="4.26443"
                           yFract="0.95079507"
                           z3="8.84416"
                           zFract="0.38856418"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18729"
                           xFract="0.45030576"
                           y3="-0.24706"
                           yFract="-0.05508437"
                           z3="8.43466"
                           zFract="0.39179193"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.14129"
                           xFract="0.41035046"
                           y3="1.77335"
                           yFract="0.39538518"
                           z3="10.17611"
                           zFract="0.4677735"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04928"
                           xFract="0.95240609"
                           y3="1.95472"
                           yFract="0.43582334"
                           z3="8.69963"
                           zFract="0.38946412"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.07124"
                           xFract="0.13915951"
                           y3="0.61175"
                           yFract="0.13639546"
                           z3="5.29921"
                           zFract="0.24574282"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39033"
                           xFract="0.14405359"
                           y3="2.86386"
                           yFract="0.63852472"
                           z3="5.53796"
                           zFract="0.24943226"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66821"
                           xFract="0.64011978"
                           y3="0.62174"
                           yFract="0.13862282"
                           z3="5.50764"
                           zFract="0.24805993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97156"
                           xFract="0.64263391"
                           y3="2.86788"
                           yFract="0.63942102"
                           z3="5.68477"
                           zFract="0.24889941"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23489"
                           xFract="0.29199529"
                           y3="1.26122"
                           yFract="0.28120095"
                           z3="7.52591"
                           zFract="0.3462884"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54978"
                           xFract="0.2928577"
                           y3="3.54232"
                           yFract="0.78979381"
                           z3="7.74229"
                           zFract="0.3488868"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81255"
                           xFract="0.78662907"
                           y3="1.29456"
                           yFract="0.28863442"
                           z3="7.7040"
                           zFract="0.34719172"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09928"
                           xFract="0.7901149"
                           y3="3.50302"
                           yFract="0.7810315"
                           z3="8.01741"
                           zFract="0.35456762"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.53879"
                           xFract="0.3427293"
                           y3="1.33342"
                           yFract="0.29729862"
                           z3="11.44164"
                           zFract="0.52991597"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37744"
                           xFract="0.9537138"
                           y3="4.25491"
                           yFract="0.9486725"
                           z3="8.85001"
                           zFract="0.38888049"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18604"
                           xFract="0.45017961"
                           y3="-0.2481"
                           yFract="-0.05531625"
                           z3="8.44561"
                           zFract="0.39231356"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.13843"
                           xFract="0.41001078"
                           y3="1.77143"
                           yFract="0.3949571"
                           z3="10.21997"
                           zFract="0.46985294"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.05402"
                           xFract="0.95355015"
                           y3="1.95267"
                           yFract="0.43536628"
                           z3="8.70357"
                           zFract="0.38963964"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.07551"
                           xFract="0.13991728"
                           y3="0.61236"
                           yFract="0.13653146"
                           z3="5.30274"
                           zFract="0.24589591"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39404"
                           xFract="0.14489301"
                           y3="2.86276"
                           yFract="0.63827947"
                           z3="5.54268"
                           zFract="0.24964594"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65465"
                           xFract="0.63773702"
                           y3="0.61959"
                           yFract="0.13814346"
                           z3="5.5179"
                           zFract="0.2485864"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95773"
                           xFract="0.64004679"
                           y3="2.8671"
                           yFract="0.63924711"
                           z3="5.69485"
                           zFract="0.24941588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23162"
                           xFract="0.2910488"
                           y3="1.26405"
                           yFract="0.28183192"
                           z3="7.54572"
                           zFract="0.34722714"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52674"
                           xFract="0.28999714"
                           y3="3.52797"
                           yFract="0.78659434"
                           z3="7.76158"
                           zFract="0.34988677"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78697"
                           xFract="0.78156599"
                           y3="1.29562"
                           yFract="0.28887075"
                           z3="7.72478"
                           zFract="0.34824353"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09075"
                           xFract="0.78859796"
                           y3="3.50183"
                           yFract="0.78076618"
                           z3="8.01429"
                           zFract="0.35444712"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.55251"
                           xFract="0.34419896"
                           y3="1.34407"
                           yFract="0.29967314"
                           z3="11.52149"
                           zFract="0.53362349"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36284"
                           xFract="0.95270373"
                           y3="4.23859"
                           yFract="0.9450338"
                           z3="8.86003"
                           zFract="0.38942231"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18388"
                           xFract="0.44996082"
                           y3="-0.24989"
                           yFract="-0.05571534"
                           z3="8.46438"
                           zFract="0.39320778"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.13354"
                           xFract="0.4094319"
                           y3="1.76813"
                           yFract="0.39422134"
                           z3="10.29517"
                           zFract="0.47341821"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.06214"
                           xFract="0.95550981"
                           y3="1.94916"
                           yFract="0.43458369"
                           z3="8.71032"
                           zFract="0.38994033"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0764"
                           xFract="0.13934522"
                           y3="0.61906"
                           yFract="0.13802529"
                           z3="5.30358"
                           zFract="0.24592176"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38434"
                           xFract="0.14336424"
                           y3="2.85964"
                           yFract="0.63758383"
                           z3="5.54325"
                           zFract="0.24970601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65299"
                           xFract="0.63772707"
                           y3="0.61679"
                           yFract="0.13751917"
                           z3="5.5262"
                           zFract="0.24898721"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95121"
                           xFract="0.63932827"
                           y3="2.86222"
                           yFract="0.63815907"
                           z3="5.69878"
                           zFract="0.24962814"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22953"
                           xFract="0.29036264"
                           y3="1.26659"
                           yFract="0.28239824"
                           z3="7.5626"
                           zFract="0.34802481"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51701"
                           xFract="0.28926332"
                           y3="3.51764"
                           yFract="0.78429117"
                           z3="7.76712"
                           zFract="0.35019331"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78486"
                           xFract="0.78212431"
                           y3="1.28692"
                           yFract="0.28693101"
                           z3="7.73493"
                           zFract="0.34874271"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08919"
                           xFract="0.78800539"
                           y3="3.50445"
                           yFract="0.78135033"
                           z3="8.01951"
                           zFract="0.35469336"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.55046"
                           xFract="0.34384151"
                           y3="1.34372"
                           yFract="0.29959511"
                           z3="11.57812"
                           zFract="0.53630007"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35327"
                           xFract="0.95120119"
                           y3="4.23546"
                           yFract="0.94433594"
                           z3="8.87276"
                           zFract="0.39005537"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17752"
                           xFract="0.44852467"
                           y3="-0.24803"
                           yFract="-0.05530064"
                           z3="8.46307"
                           zFract="0.39316126"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.14031"
                           xFract="0.41015544"
                           y3="1.7734"
                           yFract="0.39539633"
                           z3="10.31786"
                           zFract="0.4744597"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.06259"
                           xFract="0.95568121"
                           y3="1.9484"
                           yFract="0.43441424"
                           z3="8.71373"
                           zFract="0.39010108"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.07601"
                           xFract="0.13959524"
                           y3="0.61613"
                           yFract="0.13737202"
                           z3="5.30321"
                           zFract="0.24591033"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38858"
                           xFract="0.1440318"
                           y3="2.86101"
                           yFract="0.63788929"
                           z3="5.5430"
                           zFract="0.2496797"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65372"
                           xFract="0.63773159"
                           y3="0.61802"
                           yFract="0.13779341"
                           z3="5.52257"
                           zFract="0.2488119"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95406"
                           xFract="0.6396427"
                           y3="2.86435"
                           yFract="0.63863397"
                           z3="5.69706"
                           zFract="0.24953527"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23044"
                           xFract="0.29066185"
                           y3="1.26548"
                           yFract="0.28215076"
                           z3="7.55522"
                           zFract="0.34767608"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52126"
                           xFract="0.28958297"
                           y3="3.52216"
                           yFract="0.78529894"
                           z3="7.7647"
                           zFract="0.35005939"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78578"
                           xFract="0.78188013"
                           y3="1.29072"
                           yFract="0.28777825"
                           z3="7.73049"
                           zFract="0.34852437"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08987"
                           xFract="0.78826346"
                           y3="3.50331"
                           yFract="0.78109616"
                           z3="8.01723"
                           zFract="0.3545858"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.55135"
                           xFract="0.34399691"
                           y3="1.34387"
                           yFract="0.29962855"
                           z3="11.55337"
                           zFract="0.5351303"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35745"
                           xFract="0.95185715"
                           y3="4.23683"
                           yFract="0.94464139"
                           z3="8.8672"
                           zFract="0.38977886"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1803"
                           xFract="0.44915208"
                           y3="-0.24884"
                           yFract="-0.05548124"
                           z3="8.46364"
                           zFract="0.39318147"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.13735"
                           xFract="0.40983863"
                           y3="1.7711"
                           yFract="0.39488353"
                           z3="10.30794"
                           zFract="0.47400436"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.06239"
                           xFract="0.95560589"
                           y3="1.94873"
                           yFract="0.43448782"
                           z3="8.71224"
                           zFract="0.39003085"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.07501"
                           xFract="0.13850453"
                           y3="0.62421"
                           yFract="0.13917353"
                           z3="5.30426"
                           zFract="0.24594923"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3731"
                           xFract="0.14141889"
                           y3="2.85759"
                           yFract="0.63712677"
                           z3="5.54236"
                           zFract="0.2496999"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65625"
                           xFract="0.63860943"
                           y3="0.61452"
                           yFract="0.13701306"
                           z3="5.53085"
                           zFract="0.24920084"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94876"
                           xFract="0.63935328"
                           y3="2.85773"
                           yFract="0.63715798"
                           z3="5.69936"
                           zFract="0.24967006"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22825"
                           xFract="0.29009519"
                           y3="1.26677"
                           yFract="0.28243837"
                           z3="7.57236"
                           zFract="0.34848838"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51712"
                           xFract="0.28974328"
                           y3="3.51351"
                           yFract="0.78337034"
                           z3="7.76539"
                           zFract="0.35011832"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7936"
                           xFract="0.7848069"
                           y3="1.27798"
                           yFract="0.28493775"
                           z3="7.73784"
                           zFract="0.34886963"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0888"
                           xFract="0.78771008"
                           y3="3.50643"
                           yFract="0.78179179"
                           z3="8.02658"
                           zFract="0.35502453"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.5558"
                           xFract="0.34428526"
                           y3="1.34902"
                           yFract="0.30077679"
                           z3="11.58227"
                           zFract="0.53647148"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34925"
                           xFract="0.95008305"
                           y3="4.23853"
                           yFract="0.94502042"
                           z3="8.88395"
                           zFract="0.39058944"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17062"
                           xFract="0.44694969"
                           y3="-0.24586"
                           yFract="-0.05481682"
                           z3="8.45409"
                           zFract="0.39275414"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.13703"
                           xFract="0.40975677"
                           y3="1.77128"
                           yFract="0.39492366"
                           z3="10.34149"
                           zFract="0.47558685"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.05864"
                           xFract="0.95481316"
                           y3="1.94934"
                           yFract="0.43462382"
                           z3="8.7158"
                           zFract="0.39020851"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.07439"
                           xFract="0.13782491"
                           y3="0.62925"
                           yFract="0.14029725"
                           z3="5.30491"
                           zFract="0.24597325"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36345"
                           xFract="0.13978872"
                           y3="2.85547"
                           yFract="0.63665409"
                           z3="5.54195"
                           zFract="0.24971196"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65783"
                           xFract="0.63915812"
                           y3="0.61233"
                           yFract="0.13652478"
                           z3="5.53601"
                           zFract="0.24944323"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94546"
                           xFract="0.63917399"
                           y3="2.8536"
                           yFract="0.63623716"
                           z3="5.70079"
                           zFract="0.2497539"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22689"
                           xFract="0.28974341"
                           y3="1.26757"
                           yFract="0.28261674"
                           z3="7.58304"
                           zFract="0.34899453"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51454"
                           xFract="0.289842"
                           y3="3.50813"
                           yFract="0.78217082"
                           z3="7.76582"
                           zFract="0.35015502"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79847"
                           xFract="0.78663025"
                           y3="1.27004"
                           yFract="0.28316745"
                           z3="7.74242"
                           zFract="0.34908478"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08814"
                           xFract="0.78736703"
                           y3="3.50837"
                           yFract="0.78222433"
                           z3="8.03241"
                           zFract="0.35529808"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.55858"
                           xFract="0.34446731"
                           y3="1.35222"
                           yFract="0.30149026"
                           z3="11.60029"
                           zFract="0.53730775"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34414"
                           xFract="0.94897852"
                           y3="4.23958"
                           yFract="0.94525453"
                           z3="8.89439"
                           zFract="0.39109468"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.16459"
                           xFract="0.44557845"
                           y3="-0.24401"
                           yFract="-0.05440434"
                           z3="8.44814"
                           zFract="0.39248791"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.13683"
                           xFract="0.40970589"
                           y3="1.77139"
                           yFract="0.39494818"
                           z3="10.3624"
                           zFract="0.47657314"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.05631"
                           xFract="0.9543205"
                           y3="1.94972"
                           yFract="0.43470855"
                           z3="8.71802"
                           zFract="0.39031927"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.07414"
                           xFract="0.13755667"
                           y3="0.63123"
                           yFract="0.14073871"
                           z3="5.30516"
                           zFract="0.24598245"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35966"
                           xFract="0.1391493"
                           y3="2.85463"
                           yFract="0.63646681"
                           z3="5.54179"
                           zFract="0.24971675"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65845"
                           xFract="0.6393735"
                           y3="0.61147"
                           yFract="0.13633303"
                           z3="5.53805"
                           zFract="0.24953907"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94415"
                           xFract="0.63910065"
                           y3="2.85198"
                           yFract="0.63587596"
                           z3="5.70135"
                           zFract="0.24978679"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22635"
                           xFract="0.28960459"
                           y3="1.26788"
                           yFract="0.28268586"
                           z3="7.58725"
                           zFract="0.34919407"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51352"
                           xFract="0.28988026"
                           y3="3.50601"
                           yFract="0.78169815"
                           z3="7.76599"
                           zFract="0.35016952"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80038"
                           xFract="0.78734713"
                           y3="1.26691"
                           yFract="0.28246959"
                           z3="7.74423"
                           zFract="0.34916984"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08788"
                           xFract="0.78723124"
                           y3="3.50914"
                           yFract="0.78239601"
                           z3="8.0347"
                           zFract="0.35540551"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.55967"
                           xFract="0.3445381"
                           y3="1.35348"
                           yFract="0.30177119"
                           z3="11.60738"
                           zFract="0.53763679"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34213"
                           xFract="0.94854328"
                           y3="4.2400"
                           yFract="0.94534817"
                           z3="8.8985"
                           zFract="0.39129356"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.16222"
                           xFract="0.44503808"
                           y3="-0.24327"
                           yFract="-0.05423935"
                           z3="8.4458"
                           zFract="0.39238319"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.13675"
                           xFract="0.40968487"
                           y3="1.77144"
                           yFract="0.39495933"
                           z3="10.37063"
                           zFract="0.47696133"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.05539"
                           xFract="0.95412598"
                           y3="1.94987"
                           yFract="0.43474199"
                           z3="8.7189"
                           zFract="0.39036317"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0735"
                           xFract="0.13793939"
                           y3="0.62667"
                           yFract="0.13972201"
                           z3="5.30815"
                           zFract="0.24613289"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35272"
                           xFract="0.13792754"
                           y3="2.85355"
                           yFract="0.63622601"
                           z3="5.54342"
                           zFract="0.24981544"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6575"
                           xFract="0.63934088"
                           y3="0.61011"
                           yFract="0.13602981"
                           z3="5.54349"
                           zFract="0.24980057"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93483"
                           xFract="0.63746097"
                           y3="2.85052"
                           yFract="0.63555044"
                           z3="5.70342"
                           zFract="0.24991372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22873"
                           xFract="0.29003028"
                           y3="1.26819"
                           yFract="0.28275498"
                           z3="7.5925"
                           zFract="0.34943422"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51218"
                           xFract="0.29014097"
                           y3="3.50133"
                           yFract="0.7806547"
                           z3="7.76102"
                           zFract="0.34994687"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80779"
                           xFract="0.78934834"
                           y3="1.26179"
                           yFract="0.28132804"
                           z3="7.74575"
                           zFract="0.34922868"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08471"
                           xFract="0.78678276"
                           y3="3.50766"
                           yFract="0.78206603"
                           z3="8.04341"
                           zFract="0.3558278"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.55958"
                           xFract="0.3443108"
                           y3="1.35537"
                           yFract="0.30219258"
                           z3="11.63637"
                           zFract="0.53900076"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34082"
                           xFract="0.94814786"
                           y3="4.24128"
                           yFract="0.94563356"
                           z3="8.91679"
                           zFract="0.39215757"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1510"
                           xFract="0.4428667"
                           y3="-0.24325"
                           yFract="-0.05423489"
                           z3="8.43706"
                           zFract="0.39200344"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.14109"
                           xFract="0.41012743"
                           y3="1.77501"
                           yFract="0.3957553"
                           z3="10.39114"
                           zFract="0.47790988"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04781"
                           xFract="0.95231292"
                           y3="1.9530"
                           yFract="0.43543985"
                           z3="8.72763"
                           zFract="0.39079143"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.07331"
                           xFract="0.13804925"
                           y3="0.62535"
                           yFract="0.13942771"
                           z3="5.30901"
                           zFract="0.24617619"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3507"
                           xFract="0.13757144"
                           y3="2.85324"
                           yFract="0.63615689"
                           z3="5.54389"
                           zFract="0.24984394"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65723"
                           xFract="0.63933199"
                           y3="0.60972"
                           yFract="0.13594285"
                           z3="5.54507"
                           zFract="0.2498765"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93212"
                           xFract="0.63698369"
                           y3="2.8501"
                           yFract="0.6354568"
                           z3="5.70403"
                           zFract="0.24995101"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22942"
                           xFract="0.29015368"
                           y3="1.26828"
                           yFract="0.28277504"
                           z3="7.59402"
                           zFract="0.34950375"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51178"
                           xFract="0.29021357"
                           y3="3.49998"
                           yFract="0.7803537"
                           z3="7.75957"
                           zFract="0.34988191"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80994"
                           xFract="0.78992837"
                           y3="1.26031"
                           yFract="0.28099806"
                           z3="7.74619"
                           zFract="0.34924569"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08379"
                           xFract="0.78665266"
                           y3="3.50723"
                           yFract="0.78197016"
                           z3="8.04593"
                           zFract="0.35594999"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.55955"
                           xFract="0.34424502"
                           y3="1.35591"
                           yFract="0.30231298"
                           z3="11.64478"
                           zFract="0.53939648"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34044"
                           xFract="0.94803219"
                           y3="4.24166"
                           yFract="0.94571829"
                           z3="8.9221"
                           zFract="0.39240839"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14775"
                           xFract="0.44223727"
                           y3="-0.24324"
                           yFract="-0.05423266"
                           z3="8.43452"
                           zFract="0.39189304"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.14235"
                           xFract="0.41025552"
                           y3="1.77605"
                           yFract="0.39598718"
                           z3="10.39708"
                           zFract="0.47818458"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04561"
                           xFract="0.95178542"
                           y3="1.95392"
                           yFract="0.43564498"
                           z3="8.73016"
                           zFract="0.39091553"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.07274"
                           xFract="0.13861432"
                           y3="0.61927"
                           yFract="0.13807211"
                           z3="5.31103"
                           zFract="0.24628324"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34773"
                           xFract="0.13704835"
                           y3="2.85278"
                           yFract="0.63605433"
                           z3="5.54547"
                           zFract="0.24992778"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65519"
                           xFract="0.63899869"
                           y3="0.60917"
                           yFract="0.13582022"
                           z3="5.54758"
                           zFract="0.25000165"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92568"
                           xFract="0.63574976"
                           y3="2.8500"
                           yFract="0.6354345"
                           z3="5.70511"
                           zFract="0.25002068"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23153"
                           xFract="0.29048386"
                           y3="1.26898"
                           yFract="0.28293111"
                           z3="7.59428"
                           zFract="0.34950875"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50937"
                           xFract="0.28991757"
                           y3="3.49845"
                           yFract="0.78001257"
                           z3="7.75542"
                           zFract="0.34969575"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8137"
                           xFract="0.79087408"
                           y3="1.25834"
                           yFract="0.28055883"
                           z3="7.74646"
                           zFract="0.34925086"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08272"
                           xFract="0.7865924"
                           y3="3.50591"
                           yFract="0.78167585"
                           z3="8.05246"
                           zFract="0.35626317"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.56249"
                           xFract="0.34442914"
                           y3="1.35937"
                           yFract="0.30308442"
                           z3="11.65698"
                           zFract="0.53995744"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34146"
                           xFract="0.94822939"
                           y3="4.24166"
                           yFract="0.94571829"
                           z3="8.93377"
                           zFract="0.39295569"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13975"
                           xFract="0.44081725"
                           y3="-0.24438"
                           yFract="-0.05448684"
                           z3="8.42968"
                           zFract="0.39168983"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.14267"
                           xFract="0.4102563"
                           y3="1.7766"
                           yFract="0.3961098"
                           z3="10.41829"
                           zFract="0.47918278"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04017"
                           xFract="0.95048937"
                           y3="1.95612"
                           yFract="0.43613549"
                           z3="8.73809"
                           zFract="0.39130145"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.07265"
                           xFract="0.13870354"
                           y3="0.61831"
                           yFract="0.13785807"
                           z3="5.31135"
                           zFract="0.24630019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34726"
                           xFract="0.13696637"
                           y3="2.8527"
                           yFract="0.63603649"
                           z3="5.54573"
                           zFract="0.24994153"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65486"
                           xFract="0.63894377"
                           y3="0.60909"
                           yFract="0.13580239"
                           z3="5.54798"
                           zFract="0.25002159"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92467"
                           xFract="0.63555561"
                           y3="2.84999"
                           yFract="0.63543227"
                           z3="5.70528"
                           zFract="0.25003162"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23187"
                           xFract="0.29053738"
                           y3="1.26909"
                           yFract="0.28295564"
                           z3="7.59432"
                           zFract="0.34950947"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50899"
                           xFract="0.28987076"
                           y3="3.49821"
                           yFract="0.77995906"
                           z3="7.75477"
                           zFract="0.3496666"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81429"
                           xFract="0.79102257"
                           y3="1.25803"
                           yFract="0.28048971"
                           z3="7.7465"
                           zFract="0.34925156"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08255"
                           xFract="0.78658285"
                           y3="3.5057"
                           yFract="0.78162903"
                           z3="8.05349"
                           zFract="0.35631258"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.56295"
                           xFract="0.34445698"
                           y3="1.35992"
                           yFract="0.30320705"
                           z3="11.65891"
                           zFract="0.54004619"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34163"
                           xFract="0.94826226"
                           y3="4.24166"
                           yFract="0.94571829"
                           z3="8.93561"
                           zFract="0.39304195"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13849"
                           xFract="0.44059365"
                           y3="-0.24456"
                           yFract="-0.05452697"
                           z3="8.42892"
                           zFract="0.39165793"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.14273"
                           xFract="0.41025901"
                           y3="1.77668"
                           yFract="0.39612764"
                           z3="10.42164"
                           zFract="0.47934042"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03931"
                           xFract="0.95028424"
                           y3="1.95647"
                           yFract="0.43621352"
                           z3="8.73935"
                           zFract="0.39136275"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.07202"
                           xFract="0.13888605"
                           y3="0.61557"
                           yFract="0.13724716"
                           z3="5.31119"
                           zFract="0.24629904"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34711"
                           xFract="0.13697735"
                           y3="2.85234"
                           yFract="0.63595623"
                           z3="5.54605"
                           zFract="0.24995765"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65314"
                           xFract="0.63862013"
                           y3="0.60901"
                           yFract="0.13578455"
                           z3="5.54731"
                           zFract="0.2499951"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92438"
                           xFract="0.63550176"
                           y3="2.84997"
                           yFract="0.63542781"
                           z3="5.70509"
                           zFract="0.25002354"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23174"
                           xFract="0.29043117"
                           y3="1.26982"
                           yFract="0.2831184"
                           z3="7.59187"
                           zFract="0.34939311"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50638"
                           xFract="0.28919625"
                           y3="3.49974"
                           yFract="0.78030019"
                           z3="7.75389"
                           zFract="0.34963008"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81356"
                           xFract="0.79082591"
                           y3="1.25853"
                           yFract="0.28060119"
                           z3="7.74655"
                           zFract="0.34925519"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08373"
                           xFract="0.78680432"
                           y3="3.50576"
                           yFract="0.78164241"
                           z3="8.05619"
                           zFract="0.35643638"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.56275"
                           xFract="0.34441387"
                           y3="1.35996"
                           yFract="0.30321597"
                           z3="11.66417"
                           zFract="0.54029471"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34336"
                           xFract="0.94870445"
                           y3="4.24069"
                           yFract="0.94550202"
                           z3="8.9367"
                           zFract="0.39308997"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13662"
                           xFract="0.44037206"
                           y3="-0.24582"
                           yFract="-0.0548079"
                           z3="8.42897"
                           zFract="0.39166779"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.14432"
                           xFract="0.41042869"
                           y3="1.77792"
                           yFract="0.39640411"
                           z3="10.42638"
                           zFract="0.47955725"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03845"
                           xFract="0.95011798"
                           y3="1.95647"
                           yFract="0.43621352"
                           z3="8.74283"
                           zFract="0.39152931"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.07059"
                           xFract="0.13931039"
                           y3="0.60926"
                           yFract="0.13584029"
                           z3="5.31084"
                           zFract="0.2462972"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34678"
                           xFract="0.13700462"
                           y3="2.85152"
                           yFract="0.6357734"
                           z3="5.54679"
                           zFract="0.24999486"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64917"
                           xFract="0.63787261"
                           y3="0.60883"
                           yFract="0.13574442"
                           z3="5.54577"
                           zFract="0.24993425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92372"
                           xFract="0.6353775"
                           y3="2.84994"
                           yFract="0.63542113"
                           z3="5.70466"
                           zFract="0.25000522"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23145"
                           xFract="0.29018963"
                           y3="1.27149"
                           yFract="0.28349074"
                           z3="7.58623"
                           zFract="0.34912523"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50037"
                           xFract="0.28764118"
                           y3="3.50328"
                           yFract="0.78108947"
                           z3="7.75187"
                           zFract="0.34954627"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81187"
                           xFract="0.79037035"
                           y3="1.25969"
                           yFract="0.28085982"
                           z3="7.74668"
                           zFract="0.34926426"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08645"
                           xFract="0.78731462"
                           y3="3.5059"
                           yFract="0.78167362"
                           z3="8.06241"
                           zFract="0.35672157"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.56229"
                           xFract="0.34431384"
                           y3="1.36006"
                           yFract="0.30323826"
                           z3="11.67627"
                           zFract="0.54086638"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34734"
                           xFract="0.94972267"
                           y3="4.23845"
                           yFract="0.94500259"
                           z3="8.93921"
                           zFract="0.39320057"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13232"
                           xFract="0.43986283"
                           y3="-0.24872"
                           yFract="-0.05545448"
                           z3="8.42907"
                           zFract="0.39168975"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.1480"
                           xFract="0.41082472"
                           y3="1.78076"
                           yFract="0.39703731"
                           z3="10.43729"
                           zFract="0.48005629"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03645"
                           xFract="0.9497291"
                           y3="1.95649"
                           yFract="0.43621798"
                           z3="8.75084"
                           zFract="0.39191272"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06863"
                           xFract="0.13915581"
                           y3="0.60724"
                           yFract="0.13538991"
                           z3="5.30985"
                           zFract="0.24625955"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34619"
                           xFract="0.1369894"
                           y3="2.85063"
                           yFract="0.63557497"
                           z3="5.54616"
                           zFract="0.24996835"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64732"
                           xFract="0.63755493"
                           y3="0.60847"
                           yFract="0.13566415"
                           z3="5.54421"
                           zFract="0.24986663"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92539"
                           xFract="0.63581253"
                           y3="2.84893"
                           yFract="0.63519594"
                           z3="5.7047"
                           zFract="0.25000397"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22911"
                           xFract="0.28974501"
                           y3="1.27142"
                           yFract="0.28347514"
                           z3="7.58339"
                           zFract="0.3489982"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49907"
                           xFract="0.28710998"
                           y3="3.5058"
                           yFract="0.78165133"
                           z3="7.75135"
                           zFract="0.3495213"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8099"
                           xFract="0.78969407"
                           y3="1.26235"
                           yFract="0.28145289"
                           z3="7.7472"
                           zFract="0.34929002"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08597"
                           xFract="0.78721738"
                           y3="3.50594"
                           yFract="0.78168254"
                           z3="8.06612"
                           zFract="0.35689781"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.56318"
                           xFract="0.34445702"
                           y3="1.36032"
                           yFract="0.30329623"
                           z3="11.67912"
                           zFract="0.54099775"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34996"
                           xFract="0.95033137"
                           y3="4.23753"
                           yFract="0.94479746"
                           z3="8.93916"
                           zFract="0.39319219"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13133"
                           xFract="0.43982914"
                           y3="-0.25014"
                           yFract="-0.05577108"
                           z3="8.42931"
                           zFract="0.3917063"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.14918"
                           xFract="0.4109429"
                           y3="1.78175"
                           yFract="0.39725804"
                           z3="10.44695"
                           zFract="0.4805067"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03639"
                           xFract="0.94980968"
                           y3="1.95566"
                           yFract="0.43603293"
                           z3="8.75444"
                           zFract="0.39208402"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06793"
                           xFract="0.13910045"
                           y3="0.60652"
                           yFract="0.13522938"
                           z3="5.30949"
                           zFract="0.2462458"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34598"
                           xFract="0.13698434"
                           y3="2.85031"
                           yFract="0.63550362"
                           z3="5.54593"
                           zFract="0.24995864"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64665"
                           xFract="0.63743984"
                           y3="0.60834"
                           yFract="0.13563517"
                           z3="5.54366"
                           zFract="0.24984285"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92598"
                           xFract="0.63596658"
                           y3="2.84857"
                           yFract="0.63511567"
                           z3="5.70472"
                           zFract="0.25000381"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22828"
                           xFract="0.28958788"
                           y3="1.27139"
                           yFract="0.28346845"
                           z3="7.58239"
                           zFract="0.34895349"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4986"
                           xFract="0.28691915"
                           y3="3.5067"
                           yFract="0.78185199"
                           z3="7.75117"
                           zFract="0.34951266"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80921"
                           xFract="0.78945516"
                           y3="1.2633"
                           yFract="0.2816647"
                           z3="7.74738"
                           zFract="0.34929891"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0858"
                           xFract="0.78718341"
                           y3="3.50595"
                           yFract="0.78168477"
                           z3="8.06744"
                           zFract="0.35696052"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.5635"
                           xFract="0.34450889"
                           y3="1.36041"
                           yFract="0.3033163"
                           z3="11.68013"
                           zFract="0.5410443"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35089"
                           xFract="0.95054782"
                           y3="4.2372"
                           yFract="0.94472389"
                           z3="8.93915"
                           zFract="0.39318959"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13098"
                           xFract="0.43981701"
                           y3="-0.25064"
                           yFract="-0.05588256"
                           z3="8.42939"
                           zFract="0.39171191"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.1496"
                           xFract="0.41098523"
                           y3="1.7821"
                           yFract="0.39733608"
                           z3="10.4504"
                           zFract="0.48066757"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03637"
                           xFract="0.94983913"
                           y3="1.95536"
                           yFract="0.43596604"
                           z3="8.75572"
                           zFract="0.39214493"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06567"
                           xFract="0.1387446"
                           y3="0.60579"
                           yFract="0.13506662"
                           z3="5.30827"
                           zFract="0.24619602"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34537"
                           xFract="0.13698081"
                           y3="2.84928"
                           yFract="0.63527397"
                           z3="5.54489"
                           zFract="0.24991309"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6455"
                           xFract="0.63727082"
                           y3="0.60786"
                           yFract="0.13552815"
                           z3="5.54235"
                           zFract="0.24978521"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92805"
                           xFract="0.63651337"
                           y3="2.84725"
                           yFract="0.63482136"
                           z3="5.70498"
                           zFract="0.2500123"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22522"
                           xFract="0.28905627"
                           y3="1.27085"
                           yFract="0.28334805"
                           z3="7.58058"
                           zFract="0.34887788"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49881"
                           xFract="0.28675873"
                           y3="3.50851"
                           yFract="0.78225555"
                           z3="7.75074"
                           zFract="0.34948876"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80692"
                           xFract="0.7886848"
                           y3="1.26625"
                           yFract="0.28232244"
                           z3="7.74817"
                           zFract="0.34933784"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0843"
                           xFract="0.78689341"
                           y3="3.50595"
                           yFract="0.78168477"
                           z3="8.07045"
                           zFract="0.35710677"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.5624"
                           xFract="0.34441951"
                           y3="1.3593"
                           yFract="0.30306881"
                           z3="11.68521"
                           zFract="0.54128885"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35298"
                           xFract="0.95097964"
                           y3="4.23695"
                           yFract="0.94466815"
                           z3="8.9384"
                           zFract="0.39314861"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13095"
                           xFract="0.43988895"
                           y3="-0.25134"
                           yFract="-0.05603863"
                           z3="8.42975"
                           zFract="0.39173014"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.15247"
                           xFract="0.41129797"
                           y3="1.78428"
                           yFract="0.39782213"
                           z3="10.45616"
                           zFract="0.48092723"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03689"
                           xFract="0.95006516"
                           y3="1.95423"
                           yFract="0.43571409"
                           z3="8.7580"
                           zFract="0.39225281"/>
                  </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"/>
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                     <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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0612"
                           xFract="0.13803924"
                           y3="0.60436"
                           yFract="0.13474779"
                           z3="5.30586"
                           zFract="0.24609767"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34415"
                           xFract="0.13696929"
                           y3="2.84726"
                           yFract="0.63482359"
                           z3="5.54284"
                           zFract="0.24982332"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64324"
                           xFract="0.63693941"
                           y3="0.60691"
                           yFract="0.13531633"
                           z3="5.53978"
                           zFract="0.24967214"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93213"
                           xFract="0.63759203"
                           y3="2.84464"
                           yFract="0.63423944"
                           z3="5.7055"
                           zFract="0.25002941"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2192"
                           xFract="0.28801127"
                           y3="1.26978"
                           yFract="0.28310948"
                           z3="7.57702"
                           zFract="0.34872919"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49921"
                           xFract="0.28644068"
                           y3="3.51207"
                           yFract="0.78304928"
                           z3="7.7499"
                           zFract="0.34944205"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80242"
                           xFract="0.78717066"
                           y3="1.27205"
                           yFract="0.2836156"
                           z3="7.74972"
                           zFract="0.34941422"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08136"
                           xFract="0.78632725"
                           y3="3.50593"
                           yFract="0.78168031"
                           z3="8.07639"
                           zFract="0.35739535"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.56023"
                           xFract="0.34424321"
                           y3="1.35711"
                           yFract="0.30258053"
                           z3="11.69522"
                           zFract="0.54177073"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3571"
                           xFract="0.95183058"
                           y3="4.23646"
                           yFract="0.9445589"
                           z3="8.93693"
                           zFract="0.39306823"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1309"
                           xFract="0.44003255"
                           y3="-0.25272"
                           yFract="-0.05634632"
                           z3="8.43045"
                           zFract="0.3917656"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.15813"
                           xFract="0.41191464"
                           y3="1.78858"
                           yFract="0.39878086"
                           z3="10.46752"
                           zFract="0.48143933"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.0379"
                           xFract="0.95050698"
                           y3="1.95201"
                           yFract="0.43521912"
                           z3="8.76249"
                           zFract="0.39246531"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06186"
                           xFract="0.13814351"
                           y3="0.60457"
                           yFract="0.13479461"
                           z3="5.30621"
                           zFract="0.24611192"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34433"
                           xFract="0.13697077"
                           y3="2.84756"
                           yFract="0.63489048"
                           z3="5.54314"
                           zFract="0.24983645"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64357"
                           xFract="0.63698766"
                           y3="0.60705"
                           yFract="0.13534755"
                           z3="5.54016"
                           zFract="0.24968887"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93153"
                           xFract="0.63743271"
                           y3="2.84503"
                           yFract="0.63432639"
                           z3="5.70542"
                           zFract="0.25002671"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22009"
                           xFract="0.28816556"
                           y3="1.26994"
                           yFract="0.28314516"
                           z3="7.57755"
                           zFract="0.34875134"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49915"
                           xFract="0.28648794"
                           y3="3.51154"
                           yFract="0.78293111"
                           z3="7.75002"
                           zFract="0.34944877"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80309"
                           xFract="0.7873957"
                           y3="1.27119"
                           yFract="0.28342385"
                           z3="7.74949"
                           zFract="0.34940288"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08179"
                           xFract="0.78641038"
                           y3="3.50593"
                           yFract="0.78168031"
                           z3="8.07552"
                           zFract="0.35735309"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.56055"
                           xFract="0.34426843"
                           y3="1.35744"
                           yFract="0.30265411"
                           z3="11.69374"
                           zFract="0.54169948"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35649"
                           xFract="0.95170487"
                           y3="4.23653"
                           yFract="0.9445745"
                           z3="8.93715"
                           zFract="0.39308025"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13091"
                           xFract="0.44001227"
                           y3="-0.25252"
                           yFract="-0.05630173"
                           z3="8.43034"
                           zFract="0.39176005"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.1573"
                           xFract="0.41182415"
                           y3="1.78795"
                           yFract="0.39864039"
                           z3="10.46584"
                           zFract="0.48136357"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03775"
                           xFract="0.95044133"
                           y3="1.95234"
                           yFract="0.4352927"
                           z3="8.76183"
                           zFract="0.39243407"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06025"
                           xFract="0.13781892"
                           y3="0.60469"
                           yFract="0.13482136"
                           z3="5.30571"
                           zFract="0.24609279"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34456"
                           xFract="0.13710742"
                           y3="2.84673"
                           yFract="0.63470543"
                           z3="5.54264"
                           zFract="0.2498136"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64327"
                           xFract="0.63698297"
                           y3="0.60657"
                           yFract="0.13524053"
                           z3="5.54038"
                           zFract="0.24970091"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93212"
                           xFract="0.63763674"
                           y3="2.84422"
                           yFract="0.6341458"
                           z3="5.70573"
                           zFract="0.25004098"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21793"
                           xFract="0.28773464"
                           y3="1.27006"
                           yFract="0.28317191"
                           z3="7.57717"
                           zFract="0.34873946"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49949"
                           xFract="0.28659255"
                           y3="3.51119"
                           yFract="0.78285308"
                           z3="7.74871"
                           zFract="0.34938661"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80064"
                           xFract="0.78681987"
                           y3="1.27211"
                           yFract="0.28362898"
                           z3="7.75036"
                           zFract="0.34944943"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08152"
                           xFract="0.78635929"
                           y3="3.50592"
                           yFract="0.78167808"
                           z3="8.07686"
                           zFract="0.35741707"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.55986"
                           xFract="0.34418834"
                           y3="1.35696"
                           yFract="0.30254709"
                           z3="11.69624"
                           zFract="0.54182015"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35684"
                           xFract="0.95166592"
                           y3="4.23749"
                           yFract="0.94478855"
                           z3="8.93565"
                           zFract="0.39300691"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13137"
                           xFract="0.44000125"
                           y3="-0.25162"
                           yFract="-0.05610106"
                           z3="8.43136"
                           zFract="0.39180531"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.15932"
                           xFract="0.41204475"
                           y3="1.78948"
                           yFract="0.39898152"
                           z3="10.47205"
                           zFract="0.48164798"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03836"
                           xFract="0.95066144"
                           y3="1.95142"
                           yFract="0.43508758"
                           z3="8.76221"
                           zFract="0.39245177"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05687"
                           xFract="0.13713771"
                           y3="0.60494"
                           yFract="0.1348771"
                           z3="5.30467"
                           zFract="0.24605309"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34504"
                           xFract="0.13739569"
                           y3="2.84497"
                           yFract="0.63431302"
                           z3="5.54158"
                           zFract="0.24976517"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64264"
                           xFract="0.63697334"
                           y3="0.60556"
                           yFract="0.13501534"
                           z3="5.54083"
                           zFract="0.24972563"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93336"
                           xFract="0.63806416"
                           y3="2.84253"
                           yFract="0.633769"
                           z3="5.70639"
                           zFract="0.25007134"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21339"
                           xFract="0.28683027"
                           y3="1.2703"
                           yFract="0.28322542"
                           z3="7.57638"
                           zFract="0.34871491"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5002"
                           xFract="0.286812"
                           y3="3.51045"
                           yFract="0.78268809"
                           z3="7.74595"
                           zFract="0.34925566"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79549"
                           xFract="0.78561099"
                           y3="1.27403"
                           yFract="0.28405706"
                           z3="7.75218"
                           zFract="0.3495469"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08093"
                           xFract="0.78624745"
                           y3="3.5059"
                           yFract="0.78167362"
                           z3="8.07969"
                           zFract="0.35755224"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.5584"
                           xFract="0.34401603"
                           y3="1.35597"
                           yFract="0.30232636"
                           z3="11.70148"
                           zFract="0.54207308"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35758"
                           xFract="0.95158575"
                           y3="4.2395"
                           yFract="0.94523669"
                           z3="8.93249"
                           zFract="0.39285243"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13234"
                           xFract="0.43997776"
                           y3="-0.24972"
                           yFract="-0.05567744"
                           z3="8.4335"
                           zFract="0.39190024"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.16359"
                           xFract="0.41251153"
                           y3="1.79271"
                           yFract="0.39970168"
                           z3="10.48511"
                           zFract="0.48224604"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03963"
                           xFract="0.95112243"
                           y3="1.94948"
                           yFract="0.43465504"
                           z3="8.76302"
                           zFract="0.39248953"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0560"
                           xFract="0.13696062"
                           y3="0.60502"
                           yFract="0.13489494"
                           z3="5.30473"
                           zFract="0.2460583"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34563"
                           xFract="0.13758972"
                           y3="2.84425"
                           yFract="0.63415249"
                           z3="5.54146"
                           zFract="0.24975901"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64229"
                           xFract="0.63697898"
                           y3="0.6049"
                           yFract="0.13486819"
                           z3="5.54186"
                           zFract="0.24977631"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93293"
                           xFract="0.63799991"
                           y3="2.84236"
                           yFract="0.63373109"
                           z3="5.70655"
                           zFract="0.25008041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21211"
                           xFract="0.28656615"
                           y3="1.27045"
                           yFract="0.28325886"
                           z3="7.57658"
                           zFract="0.34872778"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50034"
                           xFract="0.28692458"
                           y3="3.50968"
                           yFract="0.78251641"
                           z3="7.74447"
                           zFract="0.34918676"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79342"
                           xFract="0.78522857"
                           y3="1.27387"
                           yFract="0.28402139"
                           z3="7.75308"
                           zFract="0.34959557"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08102"
                           xFract="0.7862704"
                           y3="3.50585"
                           yFract="0.78166248"
                           z3="8.08009"
                           zFract="0.35757092"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.5563"
                           xFract="0.34373887"
                           y3="1.35481"
                           yFract="0.30206773"
                           z3="11.70604"
                           zFract="0.54229607"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35723"
                           xFract="0.95136038"
                           y3="4.24092"
                           yFract="0.9455533"
                           z3="8.93067"
                           zFract="0.39276525"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13264"
                           xFract="0.4398625"
                           y3="-0.24816"
                           yFract="-0.05532962"
                           z3="8.43463"
                           zFract="0.39195005"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.16709"
                           xFract="0.4128972"
                           y3="1.79533"
                           yFract="0.40028583"
                           z3="10.48986"
                           zFract="0.48245553"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03978"
                           xFract="0.9512214"
                           y3="1.94885"
                           yFract="0.43451457"
                           z3="8.76272"
                           zFract="0.39247601"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0557"
                           xFract="0.1369004"
                           y3="0.60504"
                           yFract="0.1348994"
                           z3="5.30475"
                           zFract="0.24606007"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34583"
                           xFract="0.13765615"
                           y3="2.8440"
                           yFract="0.63409675"
                           z3="5.54141"
                           zFract="0.2497565"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64217"
                           xFract="0.63698132"
                           y3="0.60467"
                           yFract="0.13481691"
                           z3="5.54222"
                           zFract="0.24979401"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93279"
                           xFract="0.6379784"
                           y3="2.84231"
                           yFract="0.63371995"
                           z3="5.70661"
                           zFract="0.25008373"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21166"
                           xFract="0.2864736"
                           y3="1.2705"
                           yFract="0.28327001"
                           z3="7.57665"
                           zFract="0.3487323"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50039"
                           xFract="0.28696424"
                           y3="3.50941"
                           yFract="0.78245621"
                           z3="7.74396"
                           zFract="0.34916302"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7927"
                           xFract="0.78509603"
                           y3="1.27381"
                           yFract="0.28400801"
                           z3="7.75339"
                           zFract="0.34961237"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08106"
                           xFract="0.78628036"
                           y3="3.50583"
                           yFract="0.78165802"
                           z3="8.08023"
                           zFract="0.35757744"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.55557"
                           xFract="0.34364217"
                           y3="1.35441"
                           yFract="0.30197854"
                           z3="11.70761"
                           zFract="0.54237287"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35711"
                           xFract="0.95128276"
                           y3="4.24141"
                           yFract="0.94566255"
                           z3="8.93004"
                           zFract="0.39273508"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13274"
                           xFract="0.43982075"
                           y3="-0.24761"
                           yFract="-0.055207"
                           z3="8.43502"
                           zFract="0.39196723"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.1683"
                           xFract="0.41303117"
                           y3="1.79623"
                           yFract="0.4004865"
                           z3="10.49151"
                           zFract="0.48252833"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03984"
                           xFract="0.95125743"
                           y3="1.94863"
                           yFract="0.43446552"
                           z3="8.76262"
                           zFract="0.39247149"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05568"
                           xFract="0.13689432"
                           y3="0.60506"
                           yFract="0.13490386"
                           z3="5.3054"
                           zFract="0.24609074"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34651"
                           xFract="0.13785314"
                           y3="2.84341"
                           yFract="0.6339652"
                           z3="5.54162"
                           zFract="0.24976542"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64165"
                           xFract="0.63696964"
                           y3="0.60387"
                           yFract="0.13463854"
                           z3="5.54388"
                           zFract="0.24987512"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93158"
                           xFract="0.63770005"
                           y3="2.84271"
                           yFract="0.63380913"
                           z3="5.70665"
                           zFract="0.25008844"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21126"
                           xFract="0.28639294"
                           y3="1.27053"
                           yFract="0.2832767"
                           z3="7.57748"
                           zFract="0.34877254"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50041"
                           xFract="0.28704918"
                           y3="3.50868"
                           yFract="0.78229345"
                           z3="7.74284"
                           zFract="0.34911138"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79138"
                           xFract="0.78493635"
                           y3="1.27295"
                           yFract="0.28381626"
                           z3="7.75425"
                           zFract="0.34965816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0810"
                           xFract="0.78627986"
                           y3="3.50573"
                           yFract="0.78163572"
                           z3="8.07978"
                           zFract="0.35755656"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.55402"
                           xFract="0.34344802"
                           y3="1.35346"
                           yFract="0.30176673"
                           z3="11.70945"
                           zFract="0.54246569"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35624"
                           xFract="0.95093575"
                           y3="4.24302"
                           yFract="0.94602151"
                           z3="8.92821"
                           zFract="0.39264861"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13274"
                           xFract="0.43960751"
                           y3="-0.24569"
                           yFract="-0.05477891"
                           z3="8.43604"
                           zFract="0.39201211"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.17163"
                           xFract="0.41339397"
                           y3="1.79876"
                           yFract="0.40105059"
                           z3="10.49846"
                           zFract="0.48284218"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03935"
                           xFract="0.95118602"
                           y3="1.94842"
                           yFract="0.4344187"
                           z3="8.76183"
                           zFract="0.392436"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05564"
                           xFract="0.13688325"
                           y3="0.60509"
                           yFract="0.13491055"
                           z3="5.30664"
                           zFract="0.24614927"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34782"
                           xFract="0.13822968"
                           y3="2.8423"
                           yFract="0.63371772"
                           z3="5.54201"
                           zFract="0.24978188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64066"
                           xFract="0.63694928"
                           y3="0.60233"
                           yFract="0.13429518"
                           z3="5.54706"
                           zFract="0.25003048"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92927"
                           xFract="0.63716683"
                           y3="2.84349"
                           yFract="0.63398304"
                           z3="5.70671"
                           zFract="0.25009663"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2105"
                           xFract="0.28624156"
                           y3="1.27057"
                           yFract="0.28328562"
                           z3="7.57909"
                           zFract="0.34885057"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50045"
                           xFract="0.2872124"
                           y3="3.50728"
                           yFract="0.78198131"
                           z3="7.74069"
                           zFract="0.34901223"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78885"
                           xFract="0.78462937"
                           y3="1.27131"
                           yFract="0.28345061"
                           z3="7.7559"
                           zFract="0.349746"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0809"
                           xFract="0.78628385"
                           y3="3.50552"
                           yFract="0.7815889"
                           z3="8.07892"
                           zFract="0.35751665"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.55106"
                           xFract="0.3430779"
                           y3="1.35164"
                           yFract="0.30136094"
                           z3="11.71296"
                           zFract="0.54264276"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35457"
                           xFract="0.95026971"
                           y3="4.24611"
                           yFract="0.94671046"
                           z3="8.9247"
                           zFract="0.39248278"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13274"
                           xFract="0.4391988"
                           y3="-0.24201"
                           yFract="-0.05395842"
                           z3="8.43799"
                           zFract="0.39209791"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.1780"
                           xFract="0.41408794"
                           y3="1.8036"
                           yFract="0.40212971"
                           z3="10.51176"
                           zFract="0.48344281"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03841"
                           xFract="0.95104872"
                           y3="1.94802"
                           yFract="0.43432952"
                           z3="8.76032"
                           zFract="0.39236819"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05616"
                           xFract="0.13693825"
                           y3="0.6055"
                           yFract="0.13500196"
                           z3="5.30743"
                           zFract="0.24618434"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34756"
                           xFract="0.13821273"
                           y3="2.8420"
                           yFract="0.63365083"
                           z3="5.54224"
                           zFract="0.24979398"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64028"
                           xFract="0.6369791"
                           y3="0.6014"
                           yFract="0.13408783"
                           z3="5.5484"
                           zFract="0.25009631"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92826"
                           xFract="0.63693825"
                           y3="2.84379"
                           yFract="0.63404993"
                           z3="5.70644"
                           zFract="0.25008631"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21079"
                           xFract="0.28632317"
                           y3="1.27034"
                           yFract="0.28323434"
                           z3="7.58057"
                           zFract="0.3489199"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50089"
                           xFract="0.28725415"
                           y3="3.50767"
                           yFract="0.78206826"
                           z3="7.74131"
                           zFract="0.34903954"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78935"
                           xFract="0.78472826"
                           y3="1.27129"
                           yFract="0.28344615"
                           z3="7.75577"
                           zFract="0.34973846"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07921"
                           xFract="0.78598489"
                           y3="3.50527"
                           yFract="0.78153316"
                           z3="8.07761"
                           zFract="0.35746018"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.54824"
                           xFract="0.34285035"
                           y3="1.34878"
                           yFract="0.30072328"
                           z3="11.71537"
                           zFract="0.54276931"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35347"
                           xFract="0.94996597"
                           y3="4.24693"
                           yFract="0.94689328"
                           z3="8.92355"
                           zFract="0.39243036"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13227"
                           xFract="0.43895467"
                           y3="-0.24063"
                           yFract="-0.05365074"
                           z3="8.43825"
                           zFract="0.39210922"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.18331"
                           xFract="0.41466138"
                           y3="1.80768"
                           yFract="0.40303938"
                           z3="10.51938"
                           zFract="0.48377995"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03684"
                           xFract="0.95067522"
                           y3="1.94865"
                           yFract="0.43446998"
                           z3="8.75925"
                           zFract="0.39232122"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05701"
                           xFract="0.13702928"
                           y3="0.60616"
                           yFract="0.13514912"
                           z3="5.30872"
                           zFract="0.2462416"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34713"
                           xFract="0.13818513"
                           y3="2.8415"
                           yFract="0.63353935"
                           z3="5.54261"
                           zFract="0.2498135"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63966"
                           xFract="0.63702917"
                           y3="0.59987"
                           yFract="0.1337467"
                           z3="5.55059"
                           zFract="0.25020391"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9266"
                           xFract="0.63656179"
                           y3="2.84429"
                           yFract="0.6341614"
                           z3="5.70598"
                           zFract="0.25006858"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21126"
                           xFract="0.28645624"
                           y3="1.26996"
                           yFract="0.28314961"
                           z3="7.58299"
                           zFract="0.34903328"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5016"
                           xFract="0.28732033"
                           y3="3.50831"
                           yFract="0.78221096"
                           z3="7.74232"
                           zFract="0.34908404"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79017"
                           xFract="0.78489123"
                           y3="1.27125"
                           yFract="0.28343723"
                           z3="7.75556"
                           zFract="0.34972626"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07644"
                           xFract="0.78549491"
                           y3="3.50486"
                           yFract="0.78144175"
                           z3="8.07547"
                           zFract="0.35736796"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.54362"
                           xFract="0.34247472"
                           y3="1.34412"
                           yFract="0.29968429"
                           z3="11.71931"
                           zFract="0.54297619"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35167"
                           xFract="0.94946805"
                           y3="4.24828"
                           yFract="0.94719428"
                           z3="8.92167"
                           zFract="0.39234466"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13152"
                           xFract="0.43855867"
                           y3="-0.23837"
                           yFract="-0.05314685"
                           z3="8.43868"
                           zFract="0.39212788"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.1920"
                           xFract="0.41560062"
                           y3="1.81435"
                           yFract="0.40452652"
                           z3="10.53184"
                           zFract="0.48433122"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03427"
                           xFract="0.95006619"
                           y3="1.94966"
                           yFract="0.43469517"
                           z3="8.7575"
                           zFract="0.39224443"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05871"
                           xFract="0.13721022"
                           y3="0.60749"
                           yFract="0.13544565"
                           z3="5.3113"
                           zFract="0.24635612"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34627"
                           xFract="0.13812993"
                           y3="2.8405"
                           yFract="0.63331639"
                           z3="5.54336"
                           zFract="0.24985302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63842"
                           xFract="0.63712818"
                           y3="0.59682"
                           yFract="0.13306667"
                           z3="5.55498"
                           zFract="0.25041957"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92329"
                           xFract="0.63581192"
                           y3="2.84528"
                           yFract="0.63438213"
                           z3="5.70507"
                           zFract="0.25003357"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21221"
                           xFract="0.2867232"
                           y3="1.26921"
                           yFract="0.2829824"
                           z3="7.58783"
                           zFract="0.34926"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50302"
                           xFract="0.28745381"
                           y3="3.50958"
                           yFract="0.78249411"
                           z3="7.74434"
                           zFract="0.34917307"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79181"
                           xFract="0.78521606"
                           y3="1.27118"
                           yFract="0.28342163"
                           z3="7.75513"
                           zFract="0.34970137"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0709"
                           xFract="0.78451382"
                           y3="3.50405"
                           yFract="0.78126115"
                           z3="8.07119"
                           zFract="0.3571835"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.53437"
                           xFract="0.34172374"
                           y3="1.33478"
                           yFract="0.29760185"
                           z3="11.72719"
                           zFract="0.54339002"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34808"
                           xFract="0.94847635"
                           y3="4.25096"
                           yFract="0.94779181"
                           z3="8.91792"
                           zFract="0.39217373"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1300"
                           xFract="0.43776392"
                           y3="-0.23386"
                           yFract="-0.0521413"
                           z3="8.43954"
                           zFract="0.39216529"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.20939"
                           xFract="0.41748105"
                           y3="1.82769"
                           yFract="0.4075008"
                           z3="10.55677"
                           zFract="0.4854342"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02914"
                           xFract="0.94884785"
                           y3="1.9517"
                           yFract="0.43515001"
                           z3="8.75401"
                           zFract="0.39209128"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05747"
                           xFract="0.13707822"
                           y3="0.60652"
                           yFract="0.13522938"
                           z3="5.30941"
                           zFract="0.24627221"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3469"
                           xFract="0.13817065"
                           y3="2.84123"
                           yFract="0.63347915"
                           z3="5.54281"
                           zFract="0.24982405"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63932"
                           xFract="0.6370545"
                           y3="0.59905"
                           yFract="0.13356387"
                           z3="5.55177"
                           zFract="0.2502619"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92571"
                           xFract="0.63636085"
                           y3="2.84455"
                           yFract="0.63421937"
                           z3="5.70574"
                           zFract="0.2500594"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21152"
                           xFract="0.28652872"
                           y3="1.26976"
                           yFract="0.28310502"
                           z3="7.58429"
                           zFract="0.34909416"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50198"
                           xFract="0.28735604"
                           y3="3.50865"
                           yFract="0.78228676"
                           z3="7.74286"
                           zFract="0.34910784"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79061"
                           xFract="0.78497852"
                           y3="1.27123"
                           yFract="0.28343277"
                           z3="7.75544"
                           zFract="0.34971936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07495"
                           xFract="0.78523017"
                           y3="3.50465"
                           yFract="0.78139492"
                           z3="8.07432"
                           zFract="0.35731839"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.54113"
                           xFract="0.3422732"
                           y3="1.3416"
                           yFract="0.29912243"
                           z3="11.72143"
                           zFract="0.54308754"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35071"
                           xFract="0.94920249"
                           y3="4.2490"
                           yFract="0.94735481"
                           z3="8.92066"
                           zFract="0.3922986"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13111"
                           xFract="0.43834502"
                           y3="-0.23716"
                           yFract="-0.05287707"
                           z3="8.43891"
                           zFract="0.39213789"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.19668"
                           xFract="0.41610669"
                           y3="1.81794"
                           yFract="0.40532695"
                           z3="10.53855"
                           zFract="0.4846281"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03289"
                           xFract="0.94973832"
                           y3="1.95021"
                           yFract="0.4348178"
                           z3="8.75656"
                           zFract="0.39220318"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05768"
                           xFract="0.13709661"
                           y3="0.60672"
                           yFract="0.13527397"
                           z3="5.30966"
                           zFract="0.24628306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34665"
                           xFract="0.1381312"
                           y3="2.84115"
                           yFract="0.63346131"
                           z3="5.54297"
                           zFract="0.24983244"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63927"
                           xFract="0.63708371"
                           y3="0.5987"
                           yFract="0.13348584"
                           z3="5.55217"
                           zFract="0.25028149"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92533"
                           xFract="0.63628738"
                           y3="2.84455"
                           yFract="0.63421937"
                           z3="5.70553"
                           zFract="0.25005059"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21173"
                           xFract="0.28655821"
                           y3="1.26986"
                           yFract="0.28312732"
                           z3="7.58493"
                           zFract="0.34912356"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50195"
                           xFract="0.28732136"
                           y3="3.50891"
                           yFract="0.78234473"
                           z3="7.74335"
                           zFract="0.3491306"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79093"
                           xFract="0.78502927"
                           y3="1.27133"
                           yFract="0.28345507"
                           z3="7.75514"
                           zFract="0.34970413"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0743"
                           xFract="0.78510561"
                           y3="3.50464"
                           yFract="0.78139269"
                           z3="8.07368"
                           zFract="0.3572901"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.54008"
                           xFract="0.3421846"
                           y3="1.34057"
                           yFract="0.29889278"
                           z3="11.72171"
                           zFract="0.54310549"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35016"
                           xFract="0.94908727"
                           y3="4.24908"
                           yFract="0.94737265"
                           z3="8.92026"
                           zFract="0.3922812"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13084"
                           xFract="0.43824729"
                           y3="-0.23675"
                           yFract="-0.05278566"
                           z3="8.43905"
                           zFract="0.39214458"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.19897"
                           xFract="0.41635283"
                           y3="1.81971"
                           yFract="0.40572159"
                           z3="10.54296"
                           zFract="0.48482646"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03211"
                           xFract="0.94954532"
                           y3="1.95059"
                           yFract="0.43490252"
                           z3="8.7562"
                           zFract="0.39218782"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0583"
                           xFract="0.13714873"
                           y3="0.60733"
                           yFract="0.13540998"
                           z3="5.31039"
                           zFract="0.24631467"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34591"
                           xFract="0.13801257"
                           y3="2.84093"
                           yFract="0.63341226"
                           z3="5.54344"
                           zFract="0.24985711"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63909"
                           xFract="0.63716553"
                           y3="0.59765"
                           yFract="0.13325173"
                           z3="5.55335"
                           zFract="0.2503394"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92419"
                           xFract="0.63606699"
                           y3="2.84455"
                           yFract="0.63421937"
                           z3="5.70492"
                           zFract="0.25002512"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21237"
                           xFract="0.28664751"
                           y3="1.27017"
                           yFract="0.28319644"
                           z3="7.58686"
                           zFract="0.3492122"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50187"
                           xFract="0.28722038"
                           y3="3.50968"
                           yFract="0.78251641"
                           z3="7.74483"
                           zFract="0.34919932"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79191"
                           xFract="0.78518653"
                           y3="1.27162"
                           yFract="0.28351973"
                           z3="7.75426"
                           zFract="0.34965932"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07232"
                           xFract="0.78472282"
                           y3="3.50464"
                           yFract="0.78139269"
                           z3="8.07175"
                           zFract="0.35720482"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.53695"
                           xFract="0.34192488"
                           y3="1.33746"
                           yFract="0.29819938"
                           z3="11.72255"
                           zFract="0.54315933"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3485"
                           xFract="0.94873858"
                           y3="4.24933"
                           yFract="0.94742839"
                           z3="8.91904"
                           zFract="0.39222805"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13003"
                           xFract="0.43795742"
                           y3="-0.23555"
                           yFract="-0.0525181"
                           z3="8.43947"
                           zFract="0.39216472"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.20584"
                           xFract="0.41709126"
                           y3="1.82502"
                           yFract="0.4069055"
                           z3="10.5562"
                           zFract="0.48542203"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02976"
                           xFract="0.94896438"
                           y3="1.95173"
                           yFract="0.4351567"
                           z3="8.75509"
                           zFract="0.39214036"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05954"
                           xFract="0.13725296"
                           y3="0.60855"
                           yFract="0.13568199"
                           z3="5.31187"
                           zFract="0.24637883"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34441"
                           xFract="0.13777034"
                           y3="2.8405"
                           yFract="0.63331639"
                           z3="5.54438"
                           zFract="0.24990647"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63874"
                           xFract="0.63732998"
                           y3="0.59556"
                           yFract="0.13278574"
                           z3="5.55573"
                           zFract="0.25045612"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92192"
                           xFract="0.63562702"
                           y3="2.84456"
                           yFract="0.6342216"
                           z3="5.70369"
                           zFract="0.24997366"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21365"
                           xFract="0.28682612"
                           y3="1.27079"
                           yFract="0.28333467"
                           z3="7.59072"
                           zFract="0.34938947"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50169"
                           xFract="0.28701454"
                           y3="3.51122"
                           yFract="0.78285977"
                           z3="7.74778"
                           zFract="0.34933636"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79385"
                           xFract="0.78549828"
                           y3="1.27219"
                           yFract="0.28364681"
                           z3="7.75248"
                           zFract="0.34956885"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06838"
                           xFract="0.78396333"
                           y3="3.50462"
                           yFract="0.78138823"
                           z3="8.06791"
                           zFract="0.35703517"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.53069"
                           xFract="0.34140656"
                           y3="1.33123"
                           yFract="0.29681034"
                           z3="11.72424"
                           zFract="0.54326748"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34518"
                           xFract="0.9480412"
                           y3="4.24983"
                           yFract="0.94753987"
                           z3="8.9166"
                           zFract="0.39212175"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12842"
                           xFract="0.4373785"
                           y3="-0.23314"
                           yFract="-0.05198077"
                           z3="8.44029"
                           zFract="0.392204"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.21958"
                           xFract="0.41856923"
                           y3="1.83563"
                           yFract="0.4092711"
                           z3="10.58267"
                           zFract="0.48661271"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02507"
                           xFract="0.94780445"
                           y3="1.95401"
                           yFract="0.43566504"
                           z3="8.75289"
                           zFract="0.39204635"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05979"
                           xFract="0.13726797"
                           y3="0.60885"
                           yFract="0.13574888"
                           z3="5.3120"
                           zFract="0.24638374"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34388"
                           xFract="0.13766898"
                           y3="2.84049"
                           yFract="0.63331416"
                           z3="5.54479"
                           zFract="0.24992735"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63883"
                           xFract="0.63738736"
                           y3="0.5952"
                           yFract="0.13270548"
                           z3="5.55593"
                           zFract="0.25046589"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92135"
                           xFract="0.6355457"
                           y3="2.8443"
                           yFract="0.63416363"
                           z3="5.70322"
                           zFract="0.24995358"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2141"
                           xFract="0.2868276"
                           y3="1.27156"
                           yFract="0.28350635"
                           z3="7.59171"
                           zFract="0.34943356"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50105"
                           xFract="0.28683972"
                           y3="3.51168"
                           yFract="0.78296233"
                           z3="7.74877"
                           zFract="0.34938412"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79422"
                           xFract="0.78554649"
                           y3="1.2724"
                           yFract="0.28369364"
                           z3="7.75153"
                           zFract="0.34952264"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06773"
                           xFract="0.7837999"
                           y3="3.50496"
                           yFract="0.78146404"
                           z3="8.06671"
                           zFract="0.3569799"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.52798"
                           xFract="0.34113475"
                           y3="1.32896"
                           yFract="0.29630422"
                           z3="11.72571"
                           zFract="0.5433484"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34401"
                           xFract="0.94785054"
                           y3="4.24951"
                           yFract="0.94746852"
                           z3="8.91597"
                           zFract="0.39209595"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12787"
                           xFract="0.4372344"
                           y3="-0.2328"
                           yFract="-0.05190497"
                           z3="8.44075"
                           zFract="0.39222671"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.22484"
                           xFract="0.41913745"
                           y3="1.83967"
                           yFract="0.41017186"
                           z3="10.59078"
                           zFract="0.48697317"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02368"
                           xFract="0.94744687"
                           y3="1.95481"
                           yFract="0.43584341"
                           z3="8.75254"
                           zFract="0.39203253"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06053"
                           xFract="0.1373133"
                           y3="0.60973"
                           yFract="0.13594508"
                           z3="5.31241"
                           zFract="0.24639947"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34228"
                           xFract="0.13736188"
                           y3="2.84047"
                           yFract="0.6333097"
                           z3="5.54602"
                           zFract="0.24999"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63911"
                           xFract="0.63756033"
                           y3="0.59413"
                           yFract="0.13246691"
                           z3="5.55655"
                           zFract="0.2504961"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91964"
                           xFract="0.6352984"
                           y3="2.84355"
                           yFract="0.63399641"
                           z3="5.70179"
                           zFract="0.24989234"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21542"
                           xFract="0.28682957"
                           y3="1.27384"
                           yFract="0.2840147"
                           z3="7.59467"
                           zFract="0.34956551"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49913"
                           xFract="0.28631415"
                           y3="3.51307"
                           yFract="0.78327224"
                           z3="7.75173"
                           zFract="0.3495269"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79532"
                           xFract="0.7856914"
                           y3="1.27301"
                           yFract="0.28382964"
                           z3="7.74869"
                           zFract="0.34938454"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06579"
                           xFract="0.78331267"
                           y3="3.50597"
                           yFract="0.78168923"
                           z3="8.06313"
                           zFract="0.35681501"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.51984"
                           xFract="0.34031628"
                           y3="1.32216"
                           yFract="0.2947881"
                           z3="11.73014"
                           zFract="0.54359211"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3405"
                           xFract="0.94727969"
                           y3="4.24854"
                           yFract="0.94725225"
                           z3="8.9141"
                           zFract="0.39201953"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12625"
                           xFract="0.43681015"
                           y3="-0.2318"
                           yFract="-0.05168201"
                           z3="8.44211"
                           zFract="0.39229384"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.24064"
                           xFract="0.4208482"
                           y3="1.85177"
                           yFract="0.41286967"
                           z3="10.61512"
                           zFract="0.48805499"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01952"
                           xFract="0.94637607"
                           y3="1.95721"
                           yFract="0.43637851"
                           z3="8.75151"
                           zFract="0.39199196"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06203"
                           xFract="0.13740783"
                           y3="0.61149"
                           yFract="0.13633749"
                           z3="5.31322"
                           zFract="0.24643039"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33909"
                           xFract="0.1367496"
                           y3="2.84043"
                           yFract="0.63330078"
                           z3="5.54847"
                           zFract="0.25011478"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63968"
                           xFract="0.6379082"
                           y3="0.59199"
                           yFract="0.13198978"
                           z3="5.55779"
                           zFract="0.25055649"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91623"
                           xFract="0.63480797"
                           y3="2.84203"
                           yFract="0.63365752"
                           z3="5.69893"
                           zFract="0.24976987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21806"
                           xFract="0.28683129"
                           y3="1.27842"
                           yFract="0.28503585"
                           z3="7.60059"
                           zFract="0.34982936"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49528"
                           xFract="0.2852633"
                           y3="3.51583"
                           yFract="0.78388761"
                           z3="7.75764"
                           zFract="0.34981205"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79753"
                           xFract="0.78598428"
                           y3="1.27422"
                           yFract="0.28409942"
                           z3="7.7430"
                           zFract="0.34910786"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06191"
                           xFract="0.78233821"
                           y3="3.50799"
                           yFract="0.78213961"
                           z3="8.05597"
                           zFract="0.35648524"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.50355"
                           xFract="0.33867961"
                           y3="1.30854"
                           yFract="0.29175139"
                           z3="11.7390"
                           zFract="0.54407961"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33348"
                           xFract="0.94613909"
                           y3="4.24659"
                           yFract="0.94681748"
                           z3="8.91035"
                           zFract="0.39186623"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12299"
                           xFract="0.43595666"
                           y3="-0.22979"
                           yFract="-0.05123386"
                           z3="8.44484"
                           zFract="0.39242861"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.27222"
                           xFract="0.42426472"
                           y3="1.87598"
                           yFract="0.41826752"
                           z3="10.66379"
                           zFract="0.49021821"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01118"
                           xFract="0.94423172"
                           y3="1.9620"
                           yFract="0.43744649"
                           z3="8.74943"
                           zFract="0.39190995"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06112"
                           xFract="0.13735073"
                           y3="0.61042"
                           yFract="0.13609892"
                           z3="5.31273"
                           zFract="0.2464117"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34103"
                           xFract="0.13712244"
                           y3="2.84045"
                           yFract="0.63330524"
                           z3="5.54698"
                           zFract="0.2500389"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63934"
                           xFract="0.63769809"
                           y3="0.59329"
                           yFract="0.13227963"
                           z3="5.55704"
                           zFract="0.25051994"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91831"
                           xFract="0.63510791"
                           y3="2.84295"
                           yFract="0.63386264"
                           z3="5.70067"
                           zFract="0.24984437"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21645"
                           xFract="0.28682879"
                           y3="1.27564"
                           yFract="0.28441602"
                           z3="7.59699"
                           zFract="0.34966891"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49762"
                           xFract="0.28590228"
                           y3="3.51415"
                           yFract="0.78351304"
                           z3="7.75405"
                           zFract="0.34963884"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79619"
                           xFract="0.7858074"
                           y3="1.27348"
                           yFract="0.28393443"
                           z3="7.74646"
                           zFract="0.3492761"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06427"
                           xFract="0.78293107"
                           y3="3.50676"
                           yFract="0.78186537"
                           z3="8.06032"
                           zFract="0.35668559"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.51345"
                           xFract="0.33967398"
                           y3="1.31682"
                           yFract="0.2935975"
                           z3="11.73361"
                           zFract="0.54378308"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33775"
                           xFract="0.94683355"
                           y3="4.24777"
                           yFract="0.94708057"
                           z3="8.91263"
                           zFract="0.39195944"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12497"
                           xFract="0.43647495"
                           y3="-0.23101"
                           yFract="-0.05150587"
                           z3="8.44318"
                           zFract="0.39234666"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25301"
                           xFract="0.4221857"
                           y3="1.86126"
                           yFract="0.41498555"
                           z3="10.63419"
                           zFract="0.48890259"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01625"
                           xFract="0.94553509"
                           y3="1.95909"
                           yFract="0.43679768"
                           z3="8.75069"
                           zFract="0.39195959"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06113"
                           xFract="0.13737599"
                           y3="0.61021"
                           yFract="0.1360521"
                           z3="5.31214"
                           zFract="0.2463842"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34067"
                           xFract="0.13701397"
                           y3="2.8408"
                           yFract="0.63338328"
                           z3="5.54755"
                           zFract="0.25006623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63959"
                           xFract="0.63768867"
                           y3="0.59381"
                           yFract="0.13239557"
                           z3="5.55582"
                           zFract="0.25046083"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91781"
                           xFract="0.63507011"
                           y3="2.84242"
                           yFract="0.63374447"
                           z3="5.70016"
                           zFract="0.24982265"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21646"
                           xFract="0.28664191"
                           y3="1.27734"
                           yFract="0.28479506"
                           z3="7.59755"
                           zFract="0.34969245"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49614"
                           xFract="0.28556839"
                           y3="3.51458"
                           yFract="0.78360891"
                           z3="7.75475"
                           zFract="0.3496754"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79566"
                           xFract="0.78567828"
                           y3="1.27372"
                           yFract="0.28398794"
                           z3="7.74484"
                           zFract="0.34920085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06445"
                           xFract="0.78284037"
                           y3="3.50789"
                           yFract="0.78211731"
                           z3="8.05924"
                           zFract="0.35663226"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.51072"
                           xFract="0.33938386"
                           y3="1.31468"
                           yFract="0.29312036"
                           z3="11.73433"
                           zFract="0.54382848"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33622"
                           xFract="0.9466466"
                           y3="4.24679"
                           yFract="0.94686207"
                           z3="8.9124"
                           zFract="0.39195465"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12445"
                           xFract="0.43642328"
                           y3="-0.23145"
                           yFract="-0.05160397"
                           z3="8.44404"
                           zFract="0.39238945"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25945"
                           xFract="0.42288209"
                           y3="1.8662"
                           yFract="0.41608697"
                           z3="10.64657"
                           zFract="0.48945947"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01513"
                           xFract="0.94520972"
                           y3="1.96007"
                           yFract="0.43701618"
                           z3="8.75111"
                           zFract="0.39198099"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06115"
                           xFract="0.13745094"
                           y3="0.60957"
                           yFract="0.13590941"
                           z3="5.3104"
                           zFract="0.24630317"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3396"
                           xFract="0.13669049"
                           y3="2.84185"
                           yFract="0.63361738"
                           z3="5.54927"
                           zFract="0.25014866"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64034"
                           xFract="0.6376593"
                           y3="0.59538"
                           yFract="0.13274561"
                           z3="5.55217"
                           zFract="0.25028395"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91633"
                           xFract="0.63496169"
                           y3="2.84082"
                           yFract="0.63338774"
                           z3="5.69862"
                           zFract="0.24975699"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21648"
                           xFract="0.28607936"
                           y3="1.28244"
                           yFract="0.28593215"
                           z3="7.59924"
                           zFract="0.34976356"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4917"
                           xFract="0.28456674"
                           y3="3.51587"
                           yFract="0.78389653"
                           z3="7.75685"
                           zFract="0.34978507"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79407"
                           xFract="0.78529315"
                           y3="1.27442"
                           yFract="0.28414401"
                           z3="7.73999"
                           zFract="0.34897559"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06498"
                           xFract="0.78256745"
                           y3="3.51127"
                           yFract="0.78287092"
                           z3="8.05599"
                           zFract="0.35647185"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.50253"
                           xFract="0.33851463"
                           y3="1.30825"
                           yFract="0.29168673"
                           z3="11.73648"
                           zFract="0.54396422"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33163"
                           xFract="0.94608685"
                           y3="4.24384"
                           yFract="0.94620434"
                           z3="8.91173"
                           zFract="0.39194123"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1229"
                           xFract="0.43627023"
                           y3="-0.23277"
                           yFract="-0.05189828"
                           z3="8.4466"
                           zFract="0.39251683"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.27875"
                           xFract="0.42496518"
                           y3="1.88104"
                           yFract="0.41939569"
                           z3="10.68371"
                           zFract="0.49113013"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01178"
                           xFract="0.94423443"
                           y3="1.96302"
                           yFract="0.43767391"
                           z3="8.75234"
                           zFract="0.39204372"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06116"
                           xFract="0.13748619"
                           y3="0.60927"
                           yFract="0.13584252"
                           z3="5.30958"
                           zFract="0.24626498"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33909"
                           xFract="0.13653747"
                           y3="2.84234"
                           yFract="0.63372663"
                           z3="5.55007"
                           zFract="0.25018703"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64069"
                           xFract="0.63764589"
                           y3="0.59611"
                           yFract="0.13290837"
                           z3="5.55046"
                           zFract="0.25020109"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91564"
                           xFract="0.63491047"
                           y3="2.84008"
                           yFract="0.63322275"
                           z3="5.6979"
                           zFract="0.24972627"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21649"
                           xFract="0.28581586"
                           y3="1.28483"
                           yFract="0.28646502"
                           z3="7.60003"
                           zFract="0.34979679"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48963"
                           xFract="0.28409992"
                           y3="3.51647"
                           yFract="0.7840303"
                           z3="7.75783"
                           zFract="0.34983625"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79333"
                           xFract="0.78511454"
                           y3="1.27474"
                           yFract="0.28421536"
                           z3="7.73773"
                           zFract="0.34887063"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06522"
                           xFract="0.78243837"
                           y3="3.51285"
                           yFract="0.78322319"
                           z3="8.05447"
                           zFract="0.35639685"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.4987"
                           xFract="0.33810847"
                           y3="1.30524"
                           yFract="0.29101562"
                           z3="11.73748"
                           zFract="0.54402745"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32949"
                           xFract="0.94582639"
                           y3="4.24246"
                           yFract="0.94589665"
                           z3="8.91142"
                           zFract="0.3919351"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12218"
                           xFract="0.43619878"
                           y3="-0.23338"
                           yFract="-0.05203428"
                           z3="8.44779"
                           zFract="0.39257603"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.28776"
                           xFract="0.42593741"
                           y3="1.88797"
                           yFract="0.4209408"
                           z3="10.70106"
                           zFract="0.49191061"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01022"
                           xFract="0.94377957"
                           y3="1.9644"
                           yFract="0.43798159"
                           z3="8.75291"
                           zFract="0.39207279"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06109"
                           xFract="0.13761148"
                           y3="0.60802"
                           yFract="0.13556382"
                           z3="5.30845"
                           zFract="0.24621399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33891"
                           xFract="0.13638161"
                           y3="2.84343"
                           yFract="0.63396966"
                           z3="5.55023"
                           zFract="0.25019328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64006"
                           xFract="0.6373053"
                           y3="0.59808"
                           yFract="0.1333476"
                           z3="5.54665"
                           zFract="0.25001998"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91563"
                           xFract="0.63490521"
                           y3="2.84011"
                           yFract="0.63322943"
                           z3="5.6978"
                           zFract="0.24972153"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2141"
                           xFract="0.28523052"
                           y3="1.28594"
                           yFract="0.28671251"
                           z3="7.6002"
                           zFract="0.34980984"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48938"
                           xFract="0.28390609"
                           y3="3.51778"
                           yFract="0.78432238"
                           z3="7.75752"
                           zFract="0.34982016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7918"
                           xFract="0.78470991"
                           y3="1.27572"
                           yFract="0.28443386"
                           z3="7.73596"
                           zFract="0.34878996"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06366"
                           xFract="0.78195907"
                           y3="3.51445"
                           yFract="0.78357993"
                           z3="8.05371"
                           zFract="0.35636285"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.49247"
                           xFract="0.33742825"
                           y3="1.30052"
                           yFract="0.28996326"
                           z3="11.74055"
                           zFract="0.54419806"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32769"
                           xFract="0.94556281"
                           y3="4.2417"
                           yFract="0.9457272"
                           z3="8.91274"
                           zFract="0.3920038"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12175"
                           xFract="0.43626669"
                           y3="-0.23474"
                           yFract="-0.05233751"
                           z3="8.44813"
                           zFract="0.39259558"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.30129"
                           xFract="0.42740477"
                           y3="1.89831"
                           yFract="0.4232462"
                           z3="10.72228"
                           zFract="0.49285481"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.00926"
                           xFract="0.9434296"
                           y3="1.96588"
                           yFract="0.43831157"
                           z3="8.75377"
                           zFract="0.39211364"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06103"
                           xFract="0.13773538"
                           y3="0.6068"
                           yFract="0.13529181"
                           z3="5.30735"
                           zFract="0.24616434"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33873"
                           xFract="0.1362302"
                           y3="2.84448"
                           yFract="0.63420377"
                           z3="5.5504"
                           zFract="0.25020006"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63944"
                           xFract="0.63697108"
                           y3="0.60001"
                           yFract="0.13377791"
                           z3="5.54294"
                           zFract="0.24984362"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91562"
                           xFract="0.63489994"
                           y3="2.84014"
                           yFract="0.63323612"
                           z3="5.69771"
                           zFract="0.24971727"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21178"
                           xFract="0.28466094"
                           y3="1.28703"
                           yFract="0.28695553"
                           z3="7.60036"
                           zFract="0.34982226"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48914"
                           xFract="0.28371642"
                           y3="3.51907"
                           yFract="0.78461"
                           z3="7.75723"
                           zFract="0.34980503"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79031"
                           xFract="0.78431634"
                           y3="1.27667"
                           yFract="0.28464567"
                           z3="7.73423"
                           zFract="0.3487111"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06214"
                           xFract="0.78149196"
                           y3="3.51601"
                           yFract="0.78392774"
                           z3="8.05298"
                           zFract="0.35633021"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.48638"
                           xFract="0.33676287"
                           y3="1.29591"
                           yFract="0.28893541"
                           z3="11.74354"
                           zFract="0.54436431"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32594"
                           xFract="0.94530667"
                           y3="4.24096"
                           yFract="0.94556221"
                           z3="8.91404"
                           zFract="0.39207138"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12133"
                           xFract="0.4363332"
                           y3="-0.23607"
                           yFract="-0.05263404"
                           z3="8.44845"
                           zFract="0.3926141"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3145"
                           xFract="0.42883803"
                           y3="1.9084"
                           yFract="0.42549586"
                           z3="10.74299"
                           zFract="0.49377631"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.00833"
                           xFract="0.94308877"
                           y3="1.96733"
                           yFract="0.43863486"
                           z3="8.75461"
                           zFract="0.39215351"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06093"
                           xFract="0.13779712"
                           y3="0.60607"
                           yFract="0.13512905"
                           z3="5.30683"
                           zFract="0.24614133"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33863"
                           xFract="0.13613312"
                           y3="2.84518"
                           yFract="0.63435984"
                           z3="5.55025"
                           zFract="0.2501921"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63875"
                           xFract="0.63669442"
                           y3="0.6013"
                           yFract="0.13406553"
                           z3="5.54073"
                           zFract="0.24973926"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91593"
                           xFract="0.634921"
                           y3="2.84049"
                           yFract="0.63331416"
                           z3="5.69785"
                           zFract="0.24972239"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20988"
                           xFract="0.28428917"
                           y3="1.28707"
                           yFract="0.28696445"
                           z3="7.60016"
                           zFract="0.34981825"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48941"
                           xFract="0.28367089"
                           y3="3.51995"
                           yFract="0.7848062"
                           z3="7.75667"
                           zFract="0.34977637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78939"
                           xFract="0.78408072"
                           y3="1.27719"
                           yFract="0.28476161"
                           z3="7.73375"
                           zFract="0.34869025"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06096"
                           xFract="0.78119053"
                           y3="3.51667"
                           yFract="0.7840749"
                           z3="8.05286"
                           zFract="0.35632685"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.48376"
                           xFract="0.33647625"
                           y3="1.29393"
                           yFract="0.28849395"
                           z3="11.74399"
                           zFract="0.54439639"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32525"
                           xFract="0.94516994"
                           y3="4.24099"
                           yFract="0.9455689"
                           z3="8.91509"
                           zFract="0.39212282"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12113"
                           xFract="0.43637228"
                           y3="-0.23677"
                           yFract="-0.05279011"
                           z3="8.44833"
                           zFract="0.39261018"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.32142"
                           xFract="0.42958724"
                           y3="1.9137"
                           yFract="0.42667755"
                           z3="10.75676"
                           zFract="0.49439674"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.00798"
                           xFract="0.94293892"
                           y3="1.96807"
                           yFract="0.43879985"
                           z3="8.75498"
                           zFract="0.39217073"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06064"
                           xFract="0.1379865"
                           y3="0.60386"
                           yFract="0.13463631"
                           z3="5.30529"
                           zFract="0.24607325"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33832"
                           xFract="0.13584107"
                           y3="2.84727"
                           yFract="0.63482582"
                           z3="5.54983"
                           zFract="0.25016971"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63666"
                           xFract="0.63585833"
                           y3="0.60519"
                           yFract="0.13493284"
                           z3="5.5341"
                           zFract="0.24942619"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91686"
                           xFract="0.63498641"
                           y3="2.84152"
                           yFract="0.63354381"
                           z3="5.69827"
                           zFract="0.24973779"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20417"
                           xFract="0.28317083"
                           y3="1.2872"
                           yFract="0.28699344"
                           z3="7.59958"
                           zFract="0.34980716"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49021"
                           xFract="0.28353123"
                           y3="3.5226"
                           yFract="0.78539705"
                           z3="7.75499"
                           zFract="0.34969043"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78665"
                           xFract="0.78337774"
                           y3="1.27875"
                           yFract="0.28510943"
                           z3="7.73232"
                           zFract="0.34862813"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05742"
                           xFract="0.78028735"
                           y3="3.51864"
                           yFract="0.78451413"
                           z3="8.05251"
                           zFract="0.35631727"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47589"
                           xFract="0.33561446"
                           y3="1.28799"
                           yFract="0.28716957"
                           z3="11.74533"
                           zFract="0.5444922"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32318"
                           xFract="0.94476197"
                           y3="4.24106"
                           yFract="0.94558451"
                           z3="8.91822"
                           zFract="0.39227626"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12054"
                           xFract="0.43649367"
                           y3="-0.23889"
                           yFract="-0.05326279"
                           z3="8.44796"
                           zFract="0.39259798"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.34218"
                           xFract="0.43183264"
                           y3="1.92962"
                           yFract="0.43022706"
                           z3="10.79805"
                           zFract="0.49625706"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.00693"
                           xFract="0.94249047"
                           y3="1.97028"
                           yFract="0.43929259"
                           z3="8.75607"
                           zFract="0.39222146"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06034"
                           xFract="0.13787964"
                           y3="0.6043"
                           yFract="0.13473441"
                           z3="5.30571"
                           zFract="0.24609318"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33813"
                           xFract="0.1357999"
                           y3="2.84731"
                           yFract="0.63483474"
                           z3="5.54957"
                           zFract="0.25015793"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63633"
                           xFract="0.63578231"
                           y3="0.6053"
                           yFract="0.13495737"
                           z3="5.53491"
                           zFract="0.24946515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91737"
                           xFract="0.63503947"
                           y3="2.84193"
                           yFract="0.63363522"
                           z3="5.69844"
                           zFract="0.24974365"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20386"
                           xFract="0.28318197"
                           y3="1.28656"
                           yFract="0.28685074"
                           z3="7.59894"
                           zFract="0.34977895"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48983"
                           xFract="0.28346888"
                           y3="3.5225"
                           yFract="0.78537475"
                           z3="7.75454"
                           zFract="0.34967048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78647"
                           xFract="0.78339403"
                           y3="1.27829"
                           yFract="0.28500687"
                           z3="7.73328"
                           zFract="0.34867468"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0579"
                           xFract="0.78042901"
                           y3="3.5182"
                           yFract="0.78441602"
                           z3="8.05295"
                           zFract="0.35633737"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47732"
                           xFract="0.33578208"
                           y3="1.28897"
                           yFract="0.28738807"
                           z3="11.74354"
                           zFract="0.54440204"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32369"
                           xFract="0.94477061"
                           y3="4.24187"
                           yFract="0.94576511"
                           z3="8.91818"
                           zFract="0.39227155"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12036"
                           xFract="0.43640778"
                           y3="-0.23843"
                           yFract="-0.05316023"
                           z3="8.44772"
                           zFract="0.39258642"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3413"
                           xFract="0.43173581"
                           y3="1.92896"
                           yFract="0.43007991"
                           z3="10.8009"
                           zFract="0.49639507"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.00703"
                           xFract="0.94253313"
                           y3="1.97007"
                           yFract="0.43924577"
                           z3="8.75573"
                           zFract="0.39220549"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06019"
                           xFract="0.13782731"
                           y3="0.60451"
                           yFract="0.13478123"
                           z3="5.30591"
                           zFract="0.24610269"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33804"
                           xFract="0.13578028"
                           y3="2.84733"
                           yFract="0.6348392"
                           z3="5.54944"
                           zFract="0.25015203"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63617"
                           xFract="0.63574583"
                           y3="0.60535"
                           yFract="0.13496852"
                           z3="5.5353"
                           zFract="0.24948391"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91761"
                           xFract="0.63506365"
                           y3="2.84213"
                           yFract="0.63367981"
                           z3="5.69853"
                           zFract="0.24974686"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20372"
                           xFract="0.28318823"
                           y3="1.28626"
                           yFract="0.28678385"
                           z3="7.59864"
                           zFract="0.34976571"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48965"
                           xFract="0.28343963"
                           y3="3.52245"
                           yFract="0.7853636"
                           z3="7.75433"
                           zFract="0.34966118"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78639"
                           xFract="0.783403"
                           y3="1.27807"
                           yFract="0.28495782"
                           z3="7.73374"
                           zFract="0.34869697"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05813"
                           xFract="0.78049569"
                           y3="3.5180"
                           yFract="0.78437143"
                           z3="8.05316"
                           zFract="0.35634694"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.4780"
                           xFract="0.33586246"
                           y3="1.28943"
                           yFract="0.28749064"
                           z3="11.74269"
                           zFract="0.54435923"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32394"
                           xFract="0.94477563"
                           y3="4.24226"
                           yFract="0.94585206"
                           z3="8.91815"
                           zFract="0.39226876"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12028"
                           xFract="0.43636899"
                           y3="-0.23822"
                           yFract="-0.05311341"
                           z3="8.44761"
                           zFract="0.39258111"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.34087"
                           xFract="0.43168822"
                           y3="1.92864"
                           yFract="0.43000856"
                           z3="10.80225"
                           zFract="0.4964605"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.00708"
                           xFract="0.9425539"
                           y3="1.96997"
                           yFract="0.43922348"
                           z3="8.75557"
                           zFract="0.39219797"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05978"
                           xFract="0.1376803"
                           y3="0.60512"
                           yFract="0.13491724"
                           z3="5.30641"
                           zFract="0.24612643"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33786"
                           xFract="0.13574214"
                           y3="2.84736"
                           yFract="0.63484589"
                           z3="5.54911"
                           zFract="0.25013694"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63582"
                           xFract="0.63566817"
                           y3="0.60544"
                           yFract="0.13498858"
                           z3="5.53645"
                           zFract="0.249539"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91816"
                           xFract="0.63511557"
                           y3="2.84262"
                           yFract="0.63378906"
                           z3="5.69877"
                           zFract="0.24975577"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20347"
                           xFract="0.28323097"
                           y3="1.28544"
                           yFract="0.28660103"
                           z3="7.5978"
                           zFract="0.34972819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48923"
                           xFract="0.28338731"
                           y3="3.52219"
                           yFract="0.78530563"
                           z3="7.75374"
                           zFract="0.349635"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78617"
                           xFract="0.78341489"
                           y3="1.27758"
                           yFract="0.28484857"
                           z3="7.73499"
                           zFract="0.34875736"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05872"
                           xFract="0.78067195"
                           y3="3.51744"
                           yFract="0.78424658"
                           z3="8.05376"
                           zFract="0.35637446"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47777"
                           xFract="0.33584242"
                           y3="1.28921"
                           yFract="0.28744158"
                           z3="11.74276"
                           zFract="0.54436357"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32465"
                           xFract="0.94480072"
                           y3="4.24327"
                           yFract="0.94607725"
                           z3="8.91811"
                           zFract="0.39226314"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1201"
                           xFract="0.43626867"
                           y3="-0.23763"
                           yFract="-0.05298186"
                           z3="8.44724"
                           zFract="0.3925632"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.34147"
                           xFract="0.43175535"
                           y3="1.92908"
                           yFract="0.43010666"
                           z3="10.80287"
                           zFract="0.49648727"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.00727"
                           xFract="0.94262951"
                           y3="1.96962"
                           yFract="0.43914544"
                           z3="8.75515"
                           zFract="0.3921782"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05854"
                           xFract="0.13723622"
                           y3="0.60696"
                           yFract="0.13532748"
                           z3="5.30793"
                           zFract="0.24619861"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33732"
                           xFract="0.13562775"
                           y3="2.84745"
                           yFract="0.63486596"
                           z3="5.54809"
                           zFract="0.25009025"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63476"
                           xFract="0.63543103"
                           y3="0.60573"
                           yFract="0.13505324"
                           z3="5.53992"
                           zFract="0.24970518"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91984"
                           xFract="0.63527821"
                           y3="2.84408"
                           yFract="0.63411458"
                           z3="5.6995"
                           zFract="0.24978291"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20274"
                           xFract="0.28336416"
                           y3="1.28297"
                           yFract="0.28605032"
                           z3="7.59526"
                           zFract="0.34961466"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48799"
                           xFract="0.28323532"
                           y3="3.5214"
                           yFract="0.78512949"
                           z3="7.75199"
                           zFract="0.34955739"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78552"
                           xFract="0.7834536"
                           y3="1.2761"
                           yFract="0.28451859"
                           z3="7.73872"
                           zFract="0.34893758"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06048"
                           xFract="0.78119657"
                           y3="3.51578"
                           yFract="0.78387646"
                           z3="8.05556"
                           zFract="0.35645703"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47708"
                           xFract="0.33578011"
                           y3="1.28857"
                           yFract="0.28729889"
                           z3="11.74296"
                           zFract="0.54437606"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3268"
                           xFract="0.94487764"
                           y3="4.24632"
                           yFract="0.94675728"
                           z3="8.91798"
                           zFract="0.39224571"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11954"
                           xFract="0.43596604"
                           y3="-0.23588"
                           yFract="-0.05259168"
                           z3="8.44614"
                           zFract="0.39251003"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.34327"
                           xFract="0.43196007"
                           y3="1.93037"
                           yFract="0.43039428"
                           z3="10.80472"
                           zFract="0.49656715"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.00786"
                           xFract="0.9428613"
                           y3="1.96856"
                           yFract="0.4389091"
                           z3="8.75391"
                           zFract="0.39211981"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05605"
                           xFract="0.13634723"
                           y3="0.61063"
                           yFract="0.13614574"
                           z3="5.31095"
                           zFract="0.24634205"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33624"
                           xFract="0.13539674"
                           y3="2.84765"
                           yFract="0.63491055"
                           z3="5.54606"
                           zFract="0.24999732"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63263"
                           xFract="0.63495593"
                           y3="0.6063"
                           yFract="0.13518033"
                           z3="5.54685"
                           zFract="0.25003712"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92318"
                           xFract="0.63559962"
                           y3="2.8470"
                           yFract="0.63476562"
                           z3="5.70096"
                           zFract="0.24983723"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20129"
                           xFract="0.28363359"
                           y3="1.27802"
                           yFract="0.28494667"
                           z3="7.59019"
                           zFract="0.34938807"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48551"
                           xFract="0.28293245"
                           y3="3.51981"
                           yFract="0.78477499"
                           z3="7.74848"
                           zFract="0.34940171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78422"
                           xFract="0.78352879"
                           y3="1.27316"
                           yFract="0.28386309"
                           z3="7.74618"
                           zFract="0.34929797"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06399"
                           xFract="0.782245"
                           y3="3.51245"
                           yFract="0.78313401"
                           z3="8.05916"
                           zFract="0.3566222"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47569"
                           xFract="0.33565576"
                           y3="1.28727"
                           yFract="0.28700904"
                           z3="11.74336"
                           zFract="0.5444011"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33111"
                           xFract="0.94503452"
                           y3="4.25241"
                           yFract="0.9481151"
                           z3="8.91772"
                           zFract="0.39221085"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11844"
                           xFract="0.43536466"
                           y3="-0.23238"
                           yFract="-0.05181132"
                           z3="8.44395"
                           zFract="0.3924041"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.34687"
                           xFract="0.43236729"
                           y3="1.93297"
                           yFract="0.43097398"
                           z3="10.80842"
                           zFract="0.49672687"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.00902"
                           xFract="0.94331879"
                           y3="1.96646"
                           yFract="0.43844089"
                           z3="8.75143"
                           zFract="0.39200304"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05734"
                           xFract="0.13680875"
                           y3="0.60872"
                           yFract="0.13571989"
                           z3="5.30938"
                           zFract="0.2462675"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3368"
                           xFract="0.13551611"
                           y3="2.84755"
                           yFract="0.63488825"
                           z3="5.54712"
                           zFract="0.25004585"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63374"
                           xFract="0.63520385"
                           y3="0.6060"
                           yFract="0.13511344"
                           z3="5.54325"
                           zFract="0.24986468"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92144"
                           xFract="0.63543205"
                           y3="2.84548"
                           yFract="0.63442673"
                           z3="5.7002"
                           zFract="0.24980896"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20205"
                           xFract="0.28349509"
                           y3="1.28059"
                           yFract="0.28551967"
                           z3="7.59283"
                           zFract="0.34950606"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4868"
                           xFract="0.28308966"
                           y3="3.52064"
                           yFract="0.78496005"
                           z3="7.75031"
                           zFract="0.34948288"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7849"
                           xFract="0.78349033"
                           y3="1.27469"
                           yFract="0.28420421"
                           z3="7.7423"
                           zFract="0.34911051"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06216"
                           xFract="0.78169907"
                           y3="3.51418"
                           yFract="0.78351973"
                           z3="8.05729"
                           zFract="0.35653642"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47641"
                           xFract="0.33572054"
                           y3="1.28794"
                           yFract="0.28715843"
                           z3="11.74315"
                           zFract="0.544388"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32887"
                           xFract="0.94495241"
                           y3="4.24925"
                           yFract="0.94741055"
                           z3="8.91786"
                           zFract="0.39222919"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11901"
                           xFract="0.43567699"
                           y3="-0.2342"
                           yFract="-0.05221711"
                           z3="8.44509"
                           zFract="0.39245925"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3450"
                           xFract="0.4321557"
                           y3="1.93162"
                           yFract="0.43067298"
                           z3="10.8065"
                           zFract="0.49664399"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.00841"
                           xFract="0.9430798"
                           y3="1.96755"
                           yFract="0.43868391"
                           z3="8.75272"
                           zFract="0.3920638"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05625"
                           xFract="0.13653472"
                           y3="0.60929"
                           yFract="0.13584698"
                           z3="5.3092"
                           zFract="0.2462612"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33731"
                           xFract="0.13556918"
                           y3="2.84796"
                           yFract="0.63497967"
                           z3="5.54639"
                           zFract="0.25000927"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63371"
                           xFract="0.63512252"
                           y3="0.60668"
                           yFract="0.13526505"
                           z3="5.54474"
                           zFract="0.24993388"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92146"
                           xFract="0.6353615"
                           y3="2.84615"
                           yFract="0.63457611"
                           z3="5.70102"
                           zFract="0.24984644"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20198"
                           xFract="0.28358818"
                           y3="1.27963"
                           yFract="0.28530563"
                           z3="7.59128"
                           zFract="0.34943478"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48742"
                           xFract="0.28337057"
                           y3="3.51919"
                           yFract="0.78463675"
                           z3="7.74929"
                           zFract="0.34943542"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78387"
                           xFract="0.78319569"
                           y3="1.27555"
                           yFract="0.28439596"
                           z3="7.74361"
                           zFract="0.34917382"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06194"
                           xFract="0.78168541"
                           y3="3.51392"
                           yFract="0.78346176"
                           z3="8.05877"
                           zFract="0.35660727"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47669"
                           xFract="0.33572914"
                           y3="1.28835"
                           yFract="0.28724984"
                           z3="11.74274"
                           zFract="0.54436718"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33004"
                           xFract="0.94507865"
                           y3="4.25015"
                           yFract="0.94761121"
                           z3="8.91878"
                           zFract="0.39226769"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11897"
                           xFract="0.43565927"
                           y3="-0.23411"
                           yFract="-0.05219704"
                           z3="8.44378"
                           zFract="0.39239744"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.34556"
                           xFract="0.43222398"
                           y3="1.93198"
                           yFract="0.43075325"
                           z3="10.80862"
                           zFract="0.49674173"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.00928"
                           xFract="0.94336017"
                           y3="1.96654"
                           yFract="0.43845873"
                           z3="8.75272"
                           zFract="0.39206297"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05491"
                           xFract="0.13619792"
                           y3="0.60999"
                           yFract="0.13600305"
                           z3="5.30899"
                           zFract="0.246254"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33794"
                           xFract="0.13563544"
                           y3="2.84846"
                           yFract="0.63509115"
                           z3="5.5455"
                           zFract="0.24996466"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63367"
                           xFract="0.63502261"
                           y3="0.60751"
                           yFract="0.13545011"
                           z3="5.54658"
                           zFract="0.25001937"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92148"
                           xFract="0.63527541"
                           y3="2.84696"
                           yFract="0.63475671"
                           z3="5.70202"
                           zFract="0.24989218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2019"
                           xFract="0.28370376"
                           y3="1.27845"
                           yFract="0.28504254"
                           z3="7.58938"
                           zFract="0.3493474"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48818"
                           xFract="0.28371408"
                           y3="3.51742"
                           yFract="0.78424212"
                           z3="7.74805"
                           zFract="0.34937772"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78261"
                           xFract="0.78283437"
                           y3="1.27661"
                           yFract="0.2846323"
                           z3="7.74523"
                           zFract="0.34925206"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06166"
                           xFract="0.78166571"
                           y3="3.51361"
                           yFract="0.78339264"
                           z3="8.06058"
                           zFract="0.35669394"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47702"
                           xFract="0.3357363"
                           y3="1.28886"
                           yFract="0.28736355"
                           z3="11.74224"
                           zFract="0.5443418"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33148"
                           xFract="0.94523266"
                           y3="4.25127"
                           yFract="0.94786093"
                           z3="8.91992"
                           zFract="0.39231541"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11892"
                           xFract="0.43563627"
                           y3="-0.23399"
                           yFract="-0.05217029"
                           z3="8.44217"
                           zFract="0.39232148"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.34625"
                           xFract="0.43230851"
                           y3="1.93242"
                           yFract="0.43085135"
                           z3="10.81124"
                           zFract="0.49686254"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01034"
                           xFract="0.94370282"
                           y3="1.9653"
                           yFract="0.43818226"
                           z3="8.75272"
                           zFract="0.39206199"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05409"
                           xFract="0.13600385"
                           y3="0.61031"
                           yFract="0.1360744"
                           z3="5.30856"
                           zFract="0.24623556"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3384"
                           xFract="0.13567884"
                           y3="2.84887"
                           yFract="0.63518256"
                           z3="5.54496"
                           zFract="0.24993718"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63377"
                           xFract="0.63497975"
                           y3="0.60807"
                           yFract="0.13557497"
                           z3="5.54726"
                           zFract="0.25005021"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92134"
                           xFract="0.63518948"
                           y3="2.84749"
                           yFract="0.63487488"
                           z3="5.70261"
                           zFract="0.24991952"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20179"
                           xFract="0.28371915"
                           y3="1.27812"
                           yFract="0.28496896"
                           z3="7.5882"
                           zFract="0.34929263"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48847"
                           xFract="0.28387787"
                           y3="3.51645"
                           yFract="0.78402585"
                           z3="7.74742"
                           zFract="0.3493488"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78193"
                           xFract="0.78261961"
                           y3="1.27736"
                           yFract="0.28479951"
                           z3="7.74603"
                           zFract="0.34929049"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06174"
                           xFract="0.78167562"
                           y3="3.51366"
                           yFract="0.78340379"
                           z3="8.06186"
                           zFract="0.35675397"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47627"
                           xFract="0.33562018"
                           y3="1.2886"
                           yFract="0.28730558"
                           z3="11.74297"
                           zFract="0.54437881"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33232"
                           xFract="0.9453684"
                           y3="4.25151"
                           yFract="0.94791444"
                           z3="8.92072"
                           zFract="0.39235031"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11887"
                           xFract="0.43565659"
                           y3="-0.23426"
                           yFract="-0.05223049"
                           z3="8.44108"
                           zFract="0.39227068"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.34766"
                           xFract="0.43247116"
                           y3="1.93341"
                           yFract="0.43107208"
                           z3="10.81218"
                           zFract="0.49690114"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01124"
                           xFract="0.94397344"
                           y3="1.96443"
                           yFract="0.43798828"
                           z3="8.75296"
                           zFract="0.39207216"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05349"
                           xFract="0.13586119"
                           y3="0.61055"
                           yFract="0.13612791"
                           z3="5.30825"
                           zFract="0.24622227"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33873"
                           xFract="0.13570932"
                           y3="2.84917"
                           yFract="0.63524945"
                           z3="5.54457"
                           zFract="0.24991734"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63384"
                           xFract="0.63494774"
                           y3="0.60848"
                           yFract="0.13566638"
                           z3="5.54777"
                           zFract="0.25007337"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92123"
                           xFract="0.63512601"
                           y3="2.84787"
                           yFract="0.6349596"
                           z3="5.70304"
                           zFract="0.24993948"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20172"
                           xFract="0.28373227"
                           y3="1.27788"
                           yFract="0.28491545"
                           z3="7.58733"
                           zFract="0.34925221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48869"
                           xFract="0.28399926"
                           y3="3.51574"
                           yFract="0.78386754"
                           z3="7.74697"
                           zFract="0.34932813"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78143"
                           xFract="0.78246297"
                           y3="1.2779"
                           yFract="0.28491991"
                           z3="7.74661"
                           zFract="0.34931838"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06181"
                           xFract="0.78168471"
                           y3="3.5137"
                           yFract="0.78341271"
                           z3="8.06281"
                           zFract="0.3567985"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47572"
                           xFract="0.33553495"
                           y3="1.28841"
                           yFract="0.28726322"
                           z3="11.7435"
                           zFract="0.54440571"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33294"
                           xFract="0.94546938"
                           y3="4.25168"
                           yFract="0.94795234"
                           z3="8.92131"
                           zFract="0.39237605"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11883"
                           xFract="0.43566996"
                           y3="-0.23445"
                           yFract="-0.05227285"
                           z3="8.44028"
                           zFract="0.39223339"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3487"
                           xFract="0.43259225"
                           y3="1.93413"
                           yFract="0.43123261"
                           z3="10.81288"
                           zFract="0.49692994"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01191"
                           xFract="0.94417405"
                           y3="1.96379"
                           yFract="0.43784559"
                           z3="8.75315"
                           zFract="0.39208025"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05312"
                           xFract="0.13577745"
                           y3="0.61066"
                           yFract="0.13615243"
                           z3="5.30782"
                           zFract="0.24620288"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33884"
                           xFract="0.13569838"
                           y3="2.84946"
                           yFract="0.63531411"
                           z3="5.54431"
                           zFract="0.24990428"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63394"
                           xFract="0.63494042"
                           y3="0.60872"
                           yFract="0.13571989"
                           z3="5.54759"
                           zFract="0.25006419"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92111"
                           xFract="0.63506172"
                           y3="2.84824"
                           yFract="0.63504209"
                           z3="5.70326"
                           zFract="0.24994958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20147"
                           xFract="0.28365284"
                           y3="1.27816"
                           yFract="0.28497788"
                           z3="7.5867"
                           zFract="0.34922276"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4884"
                           xFract="0.28395319"
                           y3="3.51565"
                           yFract="0.78384748"
                           z3="7.74689"
                           zFract="0.34932535"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78136"
                           xFract="0.78242611"
                           y3="1.27811"
                           yFract="0.28496673"
                           z3="7.74694"
                           zFract="0.34933379"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06239"
                           xFract="0.78177685"
                           y3="3.51388"
                           yFract="0.78345284"
                           z3="8.06374"
                           zFract="0.35684037"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47565"
                           xFract="0.33550809"
                           y3="1.28853"
                           yFract="0.28728997"
                           z3="11.74333"
                           zFract="0.54439769"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33338"
                           xFract="0.94559221"
                           y3="4.25134"
                           yFract="0.94787653"
                           z3="8.92177"
                           zFract="0.39239704"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1187"
                           xFract="0.43569703"
                           y3="-0.23492"
                           yFract="-0.05237764"
                           z3="8.43965"
                           zFract="0.39220485"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.34945"
                           xFract="0.43268172"
                           y3="1.93463"
                           yFract="0.43134409"
                           z3="10.81403"
                           zFract="0.49698116"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01269"
                           xFract="0.94438815"
                           y3="1.96322"
                           yFract="0.4377185"
                           z3="8.75355"
                           zFract="0.39209781"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05201"
                           xFract="0.13552842"
                           y3="0.61097"
                           yFract="0.13622155"
                           z3="5.30652"
                           zFract="0.24614427"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33916"
                           xFract="0.13566029"
                           y3="2.85036"
                           yFract="0.63551477"
                           z3="5.54354"
                           zFract="0.24986555"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63426"
                           xFract="0.63492121"
                           y3="0.60945"
                           yFract="0.13588265"
                           z3="5.54705"
                           zFract="0.25003659"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92075"
                           xFract="0.63486773"
                           y3="2.84936"
                           yFract="0.63529181"
                           z3="5.7039"
                           zFract="0.24997892"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20072"
                           xFract="0.28341233"
                           y3="1.27902"
                           yFract="0.28516963"
                           z3="7.58482"
                           zFract="0.34913485"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48753"
                           xFract="0.28381609"
                           y3="3.51537"
                           yFract="0.78378505"
                           z3="7.74667"
                           zFract="0.34931795"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78114"
                           xFract="0.78231583"
                           y3="1.27872"
                           yFract="0.28510274"
                           z3="7.74792"
                           zFract="0.34937961"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06414"
                           xFract="0.78205742"
                           y3="3.5144"
                           yFract="0.78356878"
                           z3="8.06652"
                           zFract="0.35696553"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47543"
                           xFract="0.33542446"
                           y3="1.2889"
                           yFract="0.28737247"
                           z3="11.74282"
                           zFract="0.54437366"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33471"
                           xFract="0.94596262"
                           y3="4.25032"
                           yFract="0.94764912"
                           z3="8.92317"
                           zFract="0.39246091"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1183"
                           xFract="0.43577296"
                           y3="-0.2363"
                           yFract="-0.05268532"
                           z3="8.43778"
                           zFract="0.39212014"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3517"
                           xFract="0.43294901"
                           y3="1.93614"
                           yFract="0.43168076"
                           z3="10.81747"
                           zFract="0.49713434"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01502"
                           xFract="0.9450263"
                           y3="1.96153"
                           yFract="0.4373417"
                           z3="8.75478"
                           zFract="0.39215191"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0498"
                           xFract="0.13503008"
                           y3="0.61161"
                           yFract="0.13636424"
                           z3="5.30392"
                           zFract="0.24602699"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3398"
                           xFract="0.13558633"
                           y3="2.85214"
                           yFract="0.63591164"
                           z3="5.54201"
                           zFract="0.24978859"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63489"
                           xFract="0.63488086"
                           y3="0.61091"
                           yFract="0.13620817"
                           z3="5.54597"
                           zFract="0.24998141"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92002"
                           xFract="0.63447782"
                           y3="2.8516"
                           yFract="0.63579124"
                           z3="5.7052"
                           zFract="0.25003858"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19922"
                           xFract="0.28293131"
                           y3="1.28074"
                           yFract="0.28555312"
                           z3="7.58106"
                           zFract="0.34895902"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4858"
                           xFract="0.28354161"
                           y3="3.51483"
                           yFract="0.78366465"
                           z3="7.74623"
                           zFract="0.3493031"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78071"
                           xFract="0.7820961"
                           y3="1.27995"
                           yFract="0.28537698"
                           z3="7.74989"
                           zFract="0.34947169"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06764"
                           xFract="0.78261635"
                           y3="3.51546"
                           yFract="0.78380512"
                           z3="8.0721"
                           zFract="0.35721675"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.4750"
                           xFract="0.33526137"
                           y3="1.28962"
                           yFract="0.287533"
                           z3="11.7418"
                           zFract="0.54432561"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33737"
                           xFract="0.94670233"
                           y3="4.24829"
                           yFract="0.94719651"
                           z3="8.92598"
                           zFract="0.39258912"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11749"
                           xFract="0.43592512"
                           y3="-0.23908"
                           yFract="-0.05330515"
                           z3="8.43403"
                           zFract="0.39195031"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.35619"
                           xFract="0.43348276"
                           y3="1.93915"
                           yFract="0.43235187"
                           z3="10.82437"
                           zFract="0.49744169"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01969"
                           xFract="0.94630565"
                           y3="1.95814"
                           yFract="0.43658587"
                           z3="8.75723"
                           zFract="0.39225961"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05123"
                           xFract="0.13535208"
                           y3="0.6112"
                           yFract="0.13627283"
                           z3="5.3056"
                           zFract="0.24610276"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33939"
                           xFract="0.13563478"
                           y3="2.85099"
                           yFract="0.63565523"
                           z3="5.5430"
                           zFract="0.24983837"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63448"
                           xFract="0.63490599"
                           y3="0.60997"
                           yFract="0.13599859"
                           z3="5.54667"
                           zFract="0.25001717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92049"
                           xFract="0.63472972"
                           y3="2.85015"
                           yFract="0.63546795"
                           z3="5.70436"
                           zFract="0.25000004"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20019"
                           xFract="0.28324212"
                           y3="1.27963"
                           yFract="0.28530563"
                           z3="7.5835"
                           zFract="0.34907312"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48692"
                           xFract="0.28371926"
                           y3="3.51518"
                           yFract="0.78374269"
                           z3="7.74651"
                           zFract="0.34931249"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78099"
                           xFract="0.78223908"
                           y3="1.27915"
                           yFract="0.28519861"
                           z3="7.74861"
                           zFract="0.34941186"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06537"
                           xFract="0.78225302"
                           y3="3.51478"
                           yFract="0.7836535"
                           z3="8.06849"
                           zFract="0.35705423"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47528"
                           xFract="0.3353677"
                           y3="1.28915"
                           yFract="0.28742821"
                           z3="11.74246"
                           zFract="0.54435671"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33565"
                           xFract="0.9462232"
                           y3="4.24961"
                           yFract="0.94749081"
                           z3="8.92416"
                           zFract="0.39250607"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11801"
                           xFract="0.43582574"
                           y3="-0.23728"
                           yFract="-0.05290382"
                           z3="8.43646"
                           zFract="0.39206037"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.35328"
                           xFract="0.43313674"
                           y3="1.9372"
                           yFract="0.43191709"
                           z3="10.8199"
                           zFract="0.49724259"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01667"
                           xFract="0.94547746"
                           y3="1.96034"
                           yFract="0.43707638"
                           z3="8.75564"
                           zFract="0.39218968"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05153"
                           xFract="0.13536676"
                           y3="0.61159"
                           yFract="0.13635979"
                           z3="5.30577"
                           zFract="0.24610926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33877"
                           xFract="0.13550714"
                           y3="2.85106"
                           yFract="0.63567084"
                           z3="5.5428"
                           zFract="0.24983062"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63433"
                           xFract="0.63486811"
                           y3="0.61005"
                           yFract="0.13601643"
                           z3="5.54591"
                           zFract="0.24998163"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92063"
                           xFract="0.63470903"
                           y3="2.85058"
                           yFract="0.63556382"
                           z3="5.70445"
                           zFract="0.25000316"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20025"
                           xFract="0.28326482"
                           y3="1.27953"
                           yFract="0.28528334"
                           z3="7.58308"
                           zFract="0.34905331"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48687"
                           xFract="0.28361519"
                           y3="3.51603"
                           yFract="0.7839322"
                           z3="7.74659"
                           zFract="0.34931498"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78168"
                           xFract="0.78240024"
                           y3="1.2789"
                           yFract="0.28514287"
                           z3="7.7487"
                           zFract="0.34941453"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06562"
                           xFract="0.782338"
                           y3="3.51445"
                           yFract="0.78357993"
                           z3="8.06921"
                           zFract="0.35708801"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47458"
                           xFract="0.33521349"
                           y3="1.28932"
                           yFract="0.28746611"
                           z3="11.74263"
                           zFract="0.54436646"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33609"
                           xFract="0.94635714"
                           y3="4.24917"
                           yFract="0.94739271"
                           z3="8.92503"
                           zFract="0.39254655"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11784"
                           xFract="0.43584951"
                           y3="-0.23779"
                           yFract="-0.05301753"
                           z3="8.43576"
                           zFract="0.39202871"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3549"
                           xFract="0.43332999"
                           y3="1.93828"
                           yFract="0.43215789"
                           z3="10.82141"
                           zFract="0.4973073"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01749"
                           xFract="0.94565598"
                           y3="1.96016"
                           yFract="0.43703624"
                           z3="8.75626"
                           zFract="0.39221685"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05186"
                           xFract="0.13538281"
                           y3="0.61202"
                           yFract="0.13645566"
                           z3="5.30595"
                           zFract="0.24611607"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3381"
                           xFract="0.13536873"
                           y3="2.85114"
                           yFract="0.63568868"
                           z3="5.54257"
                           zFract="0.24982157"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63417"
                           xFract="0.63482718"
                           y3="0.61014"
                           yFract="0.13603649"
                           z3="5.54508"
                           zFract="0.24994281"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92078"
                           xFract="0.63468694"
                           y3="2.85104"
                           yFract="0.63566638"
                           z3="5.70455"
                           zFract="0.25000668"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20033"
                           xFract="0.28329251"
                           y3="1.27942"
                           yFract="0.28525881"
                           z3="7.58263"
                           zFract="0.34903205"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48681"
                           xFract="0.28350031"
                           y3="3.51696"
                           yFract="0.78413955"
                           z3="7.74668"
                           zFract="0.34931785"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78242"
                           xFract="0.78257329"
                           y3="1.27863"
                           yFract="0.28508267"
                           z3="7.7488"
                           zFract="0.34941756"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06588"
                           xFract="0.78242825"
                           y3="3.51409"
                           yFract="0.78349966"
                           z3="8.06999"
                           zFract="0.35712464"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47381"
                           xFract="0.33504352"
                           y3="1.28951"
                           yFract="0.28750847"
                           z3="11.74283"
                           zFract="0.54437779"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33657"
                           xFract="0.94650324"
                           y3="4.24869"
                           yFract="0.94728569"
                           z3="8.92598"
                           zFract="0.39259076"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11764"
                           xFract="0.43587304"
                           y3="-0.23835"
                           yFract="-0.05314239"
                           z3="8.4350"
                           zFract="0.39199439"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.35668"
                           xFract="0.43354195"
                           y3="1.93947"
                           yFract="0.43242321"
                           z3="10.82306"
                           zFract="0.49737798"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01838"
                           xFract="0.94585025"
                           y3="1.95996"
                           yFract="0.43699165"
                           z3="8.75695"
                           zFract="0.39224715"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05205"
                           xFract="0.13539733"
                           y3="0.61222"
                           yFract="0.13650025"
                           z3="5.30611"
                           zFract="0.24612274"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33778"
                           xFract="0.13530242"
                           y3="2.85118"
                           yFract="0.6356976"
                           z3="5.54254"
                           zFract="0.24982101"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6341"
                           xFract="0.63480809"
                           y3="0.61019"
                           yFract="0.13604764"
                           z3="5.54471"
                           zFract="0.24992548"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92082"
                           xFract="0.63467691"
                           y3="2.8512"
                           yFract="0.63570205"
                           z3="5.70458"
                           zFract="0.25000771"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20054"
                           xFract="0.2833431"
                           y3="1.27933"
                           yFract="0.28523875"
                           z3="7.58251"
                           zFract="0.34902593"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48683"
                           xFract="0.28345975"
                           y3="3.51736"
                           yFract="0.78422874"
                           z3="7.74667"
                           zFract="0.34931665"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7828"
                           xFract="0.78266675"
                           y3="1.27845"
                           yFract="0.28504254"
                           z3="7.74877"
                           zFract="0.34941535"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06595"
                           xFract="0.78246621"
                           y3="3.51387"
                           yFract="0.78345061"
                           z3="8.07024"
                           zFract="0.35713659"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47381"
                           xFract="0.33499688"
                           y3="1.28993"
                           yFract="0.28760212"
                           z3="11.74254"
                           zFract="0.54436342"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33673"
                           xFract="0.94655528"
                           y3="4.2485"
                           yFract="0.94724333"
                           z3="8.92648"
                           zFract="0.39261419"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11759"
                           xFract="0.4358867"
                           y3="-0.23856"
                           yFract="-0.05318921"
                           z3="8.43472"
                           zFract="0.39198168"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.35729"
                           xFract="0.43361767"
                           y3="1.93985"
                           yFract="0.43250794"
                           z3="10.82427"
                           zFract="0.49743263"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01876"
                           xFract="0.94592594"
                           y3="1.95994"
                           yFract="0.43698719"
                           z3="8.75728"
                           zFract="0.39226164"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05219"
                           xFract="0.13540884"
                           y3="0.61236"
                           yFract="0.13653146"
                           z3="5.30622"
                           zFract="0.24612728"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33755"
                           xFract="0.13525462"
                           y3="2.85121"
                           yFract="0.63570428"
                           z3="5.54252"
                           zFract="0.24982068"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63404"
                           xFract="0.63479316"
                           y3="0.61022"
                           yFract="0.13605433"
                           z3="5.54444"
                           zFract="0.24991287"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92084"
                           xFract="0.63466856"
                           y3="2.85131"
                           yFract="0.63572658"
                           z3="5.70459"
                           zFract="0.25000794"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20069"
                           xFract="0.28337987"
                           y3="1.27926"
                           yFract="0.28522314"
                           z3="7.58242"
                           zFract="0.34902137"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48685"
                           xFract="0.28343141"
                           y3="3.51765"
                           yFract="0.7842934"
                           z3="7.74667"
                           zFract="0.34931611"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78307"
                           xFract="0.78273338"
                           y3="1.27832"
                           yFract="0.28501356"
                           z3="7.74876"
                           zFract="0.34941432"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0660"
                           xFract="0.78249365"
                           y3="3.51371"
                           yFract="0.78341494"
                           z3="8.07042"
                           zFract="0.3571452"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47381"
                           xFract="0.33496467"
                           y3="1.29022"
                           yFract="0.28766677"
                           z3="11.74233"
                           zFract="0.54435303"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33684"
                           xFract="0.94659209"
                           y3="4.24836"
                           yFract="0.94721211"
                           z3="8.92684"
                           zFract="0.39263108"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11754"
                           xFract="0.4358948"
                           y3="-0.23872"
                           yFract="-0.05322489"
                           z3="8.43452"
                           zFract="0.39197266"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.35773"
                           xFract="0.43367164"
                           y3="1.94013"
                           yFract="0.43257037"
                           z3="10.82513"
                           zFract="0.49747144"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01902"
                           xFract="0.94597732"
                           y3="1.95993"
                           yFract="0.43698496"
                           z3="8.75752"
                           zFract="0.39227223"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05246"
                           xFract="0.13542994"
                           y3="0.61264"
                           yFract="0.13659389"
                           z3="5.30645"
                           zFract="0.24613688"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3371"
                           xFract="0.13516096"
                           y3="2.85127"
                           yFract="0.63571766"
                           z3="5.54249"
                           zFract="0.24982047"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63394"
                           xFract="0.63476605"
                           y3="0.61029"
                           yFract="0.13606994"
                           z3="5.54392"
                           zFract="0.24988853"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9209"
                           xFract="0.63465572"
                           y3="2.85153"
                           yFract="0.63577563"
                           z3="5.70463"
                           zFract="0.25000928"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2010"
                           xFract="0.28345425"
                           y3="1.27913"
                           yFract="0.28519415"
                           z3="7.58225"
                           zFract="0.34901268"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48688"
                           xFract="0.2833739"
                           y3="3.51822"
                           yFract="0.78442048"
                           z3="7.74667"
                           zFract="0.34931507"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7836"
                           xFract="0.78286472"
                           y3="1.27806"
                           yFract="0.28495559"
                           z3="7.74873"
                           zFract="0.34941181"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0661"
                           xFract="0.78254741"
                           y3="3.5134"
                           yFract="0.78334582"
                           z3="8.07078"
                           zFract="0.3571624"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47381"
                           xFract="0.33489914"
                           y3="1.29081"
                           yFract="0.28779832"
                           z3="11.74192"
                           zFract="0.54433271"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33707"
                           xFract="0.94666655"
                           y3="4.24809"
                           yFract="0.94715192"
                           z3="8.92755"
                           zFract="0.39266434"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11746"
                           xFract="0.43591377"
                           y3="-0.23903"
                           yFract="-0.053294"
                           z3="8.43413"
                           zFract="0.39195502"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3586"
                           xFract="0.43377875"
                           y3="1.94068"
                           yFract="0.43269299"
                           z3="10.82685"
                           zFract="0.49754911"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01955"
                           xFract="0.94608311"
                           y3="1.9599"
                           yFract="0.43697827"
                           z3="8.7580"
                           zFract="0.39229338"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05255"
                           xFract="0.13543624"
                           y3="0.61274"
                           yFract="0.13661619"
                           z3="5.30652"
                           zFract="0.24613976"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33695"
                           xFract="0.13512974"
                           y3="2.85129"
                           yFract="0.63572212"
                           z3="5.54248"
                           zFract="0.2498204"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6339"
                           xFract="0.6347561"
                           y3="0.61031"
                           yFract="0.1360744"
                           z3="5.54374"
                           zFract="0.24988012"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92091"
                           xFract="0.63464988"
                           y3="2.8516"
                           yFract="0.63579124"
                           z3="5.70464"
                           zFract="0.25000961"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2011"
                           xFract="0.28347802"
                           y3="1.27909"
                           yFract="0.28518523"
                           z3="7.5822"
                           zFract="0.3490101"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48689"
                           xFract="0.28335473"
                           y3="3.51841"
                           yFract="0.78446285"
                           z3="7.74667"
                           zFract="0.34931472"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78377"
                           xFract="0.78290759"
                           y3="1.27797"
                           yFract="0.28493552"
                           z3="7.74871"
                           zFract="0.34941053"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06613"
                           xFract="0.78256543"
                           y3="3.51329"
                           yFract="0.78332129"
                           z3="8.07089"
                           zFract="0.35716769"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47382"
                           xFract="0.33487886"
                           y3="1.29101"
                           yFract="0.28784291"
                           z3="11.74179"
                           zFract="0.54432622"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33714"
                           xFract="0.94669007"
                           y3="4.2480"
                           yFract="0.94713185"
                           z3="8.92778"
                           zFract="0.39267514"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11743"
                           xFract="0.43591907"
                           y3="-0.23913"
                           yFract="-0.0533163"
                           z3="8.4340"
                           zFract="0.39194915"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.35889"
                           xFract="0.43381594"
                           y3="1.94085"
                           yFract="0.4327309"
                           z3="10.8274"
                           zFract="0.49757392"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01973"
                           xFract="0.94611902"
                           y3="1.95989"
                           yFract="0.43697605"
                           z3="8.75816"
                           zFract="0.39230042"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05261"
                           xFract="0.13544006"
                           y3="0.61281"
                           yFract="0.1366318"
                           z3="5.30662"
                           zFract="0.24614418"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33688"
                           xFract="0.13510399"
                           y3="2.8514"
                           yFract="0.63574665"
                           z3="5.5426"
                           zFract="0.24982607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63394"
                           xFract="0.63475162"
                           y3="0.61042"
                           yFract="0.13609892"
                           z3="5.54369"
                           zFract="0.24987747"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92079"
                           xFract="0.63463112"
                           y3="2.85156"
                           yFract="0.63578232"
                           z3="5.70464"
                           zFract="0.25001002"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20156"
                           xFract="0.28357028"
                           y3="1.27906"
                           yFract="0.28517855"
                           z3="7.58226"
                           zFract="0.34901165"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48693"
                           xFract="0.28336913"
                           y3="3.51835"
                           yFract="0.78444947"
                           z3="7.74653"
                           zFract="0.34930811"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78391"
                           xFract="0.7829502"
                           y3="1.27783"
                           yFract="0.28490431"
                           z3="7.74865"
                           zFract="0.34940753"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06619"
                           xFract="0.78258924"
                           y3="3.51318"
                           yFract="0.78329677"
                           z3="8.07088"
                           zFract="0.35716722"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47374"
                           xFract="0.33484674"
                           y3="1.29116"
                           yFract="0.28787636"
                           z3="11.74175"
                           zFract="0.54432432"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33711"
                           xFract="0.94668761"
                           y3="4.24797"
                           yFract="0.94712516"
                           z3="8.92812"
                           zFract="0.3926913"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1175"
                           xFract="0.43593594"
                           y3="-0.23916"
                           yFract="-0.05332299"
                           z3="8.43401"
                           zFract="0.39194947"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.35958"
                           xFract="0.43389825"
                           y3="1.94131"
                           yFract="0.43283346"
                           z3="10.82823"
                           zFract="0.4976103"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.0199"
                           xFract="0.94614634"
                           y3="1.95994"
                           yFract="0.43698719"
                           z3="8.75836"
                           zFract="0.39230928"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0528"
                           xFract="0.13545347"
                           y3="0.61302"
                           yFract="0.13667862"
                           z3="5.30693"
                           zFract="0.2461579"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33668"
                           xFract="0.1350309"
                           y3="2.85171"
                           yFract="0.63581576"
                           z3="5.54297"
                           zFract="0.24984358"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63404"
                           xFract="0.63473319"
                           y3="0.61076"
                           yFract="0.13617473"
                           z3="5.54353"
                           zFract="0.24986907"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9204"
                           xFract="0.63457016"
                           y3="2.85143"
                           yFract="0.63575334"
                           z3="5.70463"
                           zFract="0.25001089"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20293"
                           xFract="0.28384736"
                           y3="1.27895"
                           yFract="0.28515402"
                           z3="7.58243"
                           zFract="0.3490159"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48703"
                           xFract="0.28340845"
                           y3="3.51817"
                           yFract="0.78440934"
                           z3="7.74611"
                           zFract="0.34928832"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78431"
                           xFract="0.78307529"
                           y3="1.2774"
                           yFract="0.28480843"
                           z3="7.74844"
                           zFract="0.34939719"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06638"
                           xFract="0.78266485"
                           y3="3.51283"
                           yFract="0.78321873"
                           z3="8.07083"
                           zFract="0.3571649"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47352"
                           xFract="0.33475089"
                           y3="1.29164"
                           yFract="0.28798338"
                           z3="11.74162"
                           zFract="0.54431802"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3370"
                           xFract="0.94667522"
                           y3="4.24789"
                           yFract="0.94710732"
                           z3="8.92913"
                           zFract="0.39273938"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1177"
                           xFract="0.43598571"
                           y3="-0.23926"
                           yFract="-0.05334528"
                           z3="8.43403"
                           zFract="0.39195"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.36167"
                           xFract="0.43415015"
                           y3="1.94268"
                           yFract="0.43313891"
                           z3="10.8307"
                           zFract="0.49771844"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02041"
                           xFract="0.94622938"
                           y3="1.96008"
                           yFract="0.43701841"
                           z3="8.75897"
                           zFract="0.39233633"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05319"
                           xFract="0.13548111"
                           y3="0.61345"
                           yFract="0.13677449"
                           z3="5.30755"
                           zFract="0.24618529"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33627"
                           xFract="0.13488166"
                           y3="2.85234"
                           yFract="0.63595623"
                           z3="5.5437"
                           zFract="0.24987813"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63423"
                           xFract="0.63469662"
                           y3="0.61142"
                           yFract="0.13632188"
                           z3="5.54321"
                           zFract="0.24985233"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91962"
                           xFract="0.63444713"
                           y3="2.85118"
                           yFract="0.6356976"
                           z3="5.70463"
                           zFract="0.25001356"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20569"
                           xFract="0.28440316"
                           y3="1.27875"
                           yFract="0.28510943"
                           z3="7.58278"
                           zFract="0.34902477"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48724"
                           xFract="0.28348904"
                           y3="3.51781"
                           yFract="0.78432907"
                           z3="7.74528"
                           zFract="0.34924918"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78513"
                           xFract="0.78333044"
                           y3="1.27653"
                           yFract="0.28461446"
                           z3="7.74802"
                           zFract="0.34937647"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06675"
                           xFract="0.78281412"
                           y3="3.51213"
                           yFract="0.78306266"
                           z3="8.07074"
                           zFract="0.35716076"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47307"
                           xFract="0.3345595"
                           y3="1.29258"
                           yFract="0.28819296"
                           z3="11.74137"
                           zFract="0.54430596"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33677"
                           xFract="0.94665075"
                           y3="4.24771"
                           yFract="0.94706719"
                           z3="8.93116"
                           zFract="0.39283605"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1181"
                           xFract="0.43608414"
                           y3="-0.23945"
                           yFract="-0.05338765"
                           z3="8.43408"
                           zFract="0.39195152"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.36584"
                           xFract="0.43465202"
                           y3="1.94542"
                           yFract="0.43374982"
                           z3="10.83564"
                           zFract="0.49793475"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02143"
                           xFract="0.94639437"
                           y3="1.96037"
                           yFract="0.43708307"
                           z3="8.76018"
                           zFract="0.39238996"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05334"
                           xFract="0.13549123"
                           y3="0.61362"
                           yFract="0.13681239"
                           z3="5.3078"
                           zFract="0.24619636"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33611"
                           xFract="0.13482296"
                           y3="2.85259"
                           yFract="0.63601197"
                           z3="5.5440"
                           zFract="0.24989232"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63431"
                           xFract="0.6346821"
                           y3="0.61169"
                           yFract="0.13638208"
                           z3="5.54308"
                           zFract="0.24984552"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91931"
                           xFract="0.63439942"
                           y3="2.85107"
                           yFract="0.63567307"
                           z3="5.70463"
                           zFract="0.25001464"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2068"
                           xFract="0.28462775"
                           y3="1.27866"
                           yFract="0.28508936"
                           z3="7.58293"
                           zFract="0.34902879"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48732"
                           xFract="0.28352116"
                           y3="3.51766"
                           yFract="0.78429563"
                           z3="7.74494"
                           zFract="0.34923316"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78545"
                           xFract="0.78343118"
                           y3="1.27618"
                           yFract="0.28453642"
                           z3="7.74785"
                           zFract="0.34936812"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0669"
                           xFract="0.78287533"
                           y3="3.51184"
                           yFract="0.782998"
                           z3="8.0707"
                           zFract="0.35715893"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47289"
                           xFract="0.33448249"
                           y3="1.29296"
                           yFract="0.28827768"
                           z3="11.74127"
                           zFract="0.54430113"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33668"
                           xFract="0.94664112"
                           y3="4.24764"
                           yFract="0.94705158"
                           z3="8.93198"
                           zFract="0.39287509"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11826"
                           xFract="0.43612396"
                           y3="-0.23953"
                           yFract="-0.05340548"
                           z3="8.4341"
                           zFract="0.39195214"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.36752"
                           xFract="0.43485354"
                           y3="1.94653"
                           yFract="0.43399731"
                           z3="10.83762"
                           zFract="0.4980214"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02184"
                           xFract="0.94646031"
                           y3="1.96049"
                           yFract="0.43710982"
                           z3="8.76066"
                           zFract="0.3924112"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05338"
                           xFract="0.13549452"
                           y3="0.61366"
                           yFract="0.13682131"
                           z3="5.3077"
                           zFract="0.24619146"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33607"
                           xFract="0.13478302"
                           y3="2.85288"
                           yFract="0.63607663"
                           z3="5.54414"
                           zFract="0.24989855"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63451"
                           xFract="0.63471521"
                           y3="0.61174"
                           yFract="0.13639323"
                           z3="5.54325"
                           zFract="0.24985287"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91913"
                           xFract="0.63436906"
                           y3="2.85103"
                           yFract="0.63566415"
                           z3="5.70457"
                           zFract="0.2500124"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20721"
                           xFract="0.2847048"
                           y3="1.27868"
                           yFract="0.28509382"
                           z3="7.58354"
                           zFract="0.34905634"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48755"
                           xFract="0.28358895"
                           y3="3.51745"
                           yFract="0.7842488"
                           z3="7.74504"
                           zFract="0.34923757"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78621"
                           xFract="0.78360476"
                           y3="1.27594"
                           yFract="0.28448291"
                           z3="7.74818"
                           zFract="0.34938189"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06716"
                           xFract="0.78293781"
                           y3="3.51173"
                           yFract="0.78297348"
                           z3="8.07071"
                           zFract="0.35715883"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47312"
                           xFract="0.33448698"
                           y3="1.29332"
                           yFract="0.28835795"
                           z3="11.74124"
                           zFract="0.54429845"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33652"
                           xFract="0.94660686"
                           y3="4.24767"
                           yFract="0.94705827"
                           z3="8.93219"
                           zFract="0.39288541"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11857"
                           xFract="0.436185"
                           y3="-0.23954"
                           yFract="-0.05340771"
                           z3="8.43424"
                           zFract="0.39195786"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.36931"
                           xFract="0.43507076"
                           y3="1.94769"
                           yFract="0.43425594"
                           z3="10.84017"
                           zFract="0.49813453"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02216"
                           xFract="0.94653661"
                           y3="1.96036"
                           yFract="0.43708084"
                           z3="8.76053"
                           zFract="0.39240437"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05352"
                           xFract="0.13550937"
                           y3="0.61377"
                           yFract="0.13684584"
                           z3="5.30741"
                           zFract="0.2461772"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33597"
                           xFract="0.13466707"
                           y3="2.85375"
                           yFract="0.6362706"
                           z3="5.54457"
                           zFract="0.24991766"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6351"
                           xFract="0.63481151"
                           y3="0.6119"
                           yFract="0.1364289"
                           z3="5.54377"
                           zFract="0.24987542"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9186"
                           xFract="0.63428103"
                           y3="2.8509"
                           yFract="0.63563517"
                           z3="5.70439"
                           zFract="0.25000566"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20846"
                           xFract="0.28493979"
                           y3="1.27874"
                           yFract="0.2851072"
                           z3="7.58538"
                           zFract="0.34913939"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48822"
                           xFract="0.28379178"
                           y3="3.51679"
                           yFract="0.78410165"
                           z3="7.74533"
                           zFract="0.34925041"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78848"
                           xFract="0.7841247"
                           y3="1.27521"
                           yFract="0.28432015"
                           z3="7.74915"
                           zFract="0.34942229"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06795"
                           xFract="0.78313053"
                           y3="3.51137"
                           yFract="0.78289321"
                           z3="8.07072"
                           zFract="0.35715762"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47382"
                           xFract="0.33450236"
                           y3="1.2944"
                           yFract="0.28859874"
                           z3="11.74118"
                           zFract="0.5442918"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33604"
                           xFract="0.94650407"
                           y3="4.24776"
                           yFract="0.94707834"
                           z3="8.93283"
                           zFract="0.39291682"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11951"
                           xFract="0.43637228"
                           y3="-0.23959"
                           yFract="-0.05341886"
                           z3="8.43464"
                           zFract="0.39197409"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3747"
                           xFract="0.43572631"
                           y3="1.95117"
                           yFract="0.43503184"
                           z3="10.84781"
                           zFract="0.49847339"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02314"
                           xFract="0.94676717"
                           y3="1.95999"
                           yFract="0.43699834"
                           z3="8.76013"
                           zFract="0.3923833"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05379"
                           xFract="0.13553603"
                           y3="0.6140"
                           yFract="0.13689712"
                           z3="5.30683"
                           zFract="0.24614869"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33576"
                           xFract="0.13443433"
                           y3="2.85548"
                           yFract="0.63665632"
                           z3="5.54543"
                           zFract="0.24995592"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63627"
                           xFract="0.63500438"
                           y3="0.6122"
                           yFract="0.13649579"
                           z3="5.54479"
                           zFract="0.24991964"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91753"
                           xFract="0.63410416"
                           y3="2.85063"
                           yFract="0.63557497"
                           z3="5.70403"
                           zFract="0.24999222"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21096"
                           xFract="0.2854109"
                           y3="1.27885"
                           yFract="0.28513172"
                           z3="7.58907"
                           zFract="0.34930597"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48958"
                           xFract="0.28419909"
                           y3="3.51549"
                           yFract="0.7838118"
                           z3="7.74591"
                           zFract="0.349276"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79302"
                           xFract="0.78516567"
                           y3="1.27374"
                           yFract="0.2839924"
                           z3="7.75109"
                           zFract="0.34950312"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06952"
                           xFract="0.7835118"
                           y3="3.51067"
                           yFract="0.78273714"
                           z3="8.07074"
                           zFract="0.35715521"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47521"
                           xFract="0.33453008"
                           y3="1.29657"
                           yFract="0.28908257"
                           z3="11.74104"
                           zFract="0.54427756"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33509"
                           xFract="0.9462993"
                           y3="4.24795"
                           yFract="0.9471207"
                           z3="8.93412"
                           zFract="0.39298006"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12139"
                           xFract="0.43674574"
                           y3="-0.23968"
                           yFract="-0.05343893"
                           z3="8.43545"
                           zFract="0.39200701"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.38547"
                           xFract="0.43703547"
                           y3="1.95813"
                           yFract="0.43658364"
                           z3="10.86309"
                           zFract="0.49915114"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.0251"
                           xFract="0.94722939"
                           y3="1.95924"
                           yFract="0.43683112"
                           z3="8.75932"
                           zFract="0.39234071"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05386"
                           xFract="0.13554512"
                           y3="0.61404"
                           yFract="0.13690604"
                           z3="5.30681"
                           zFract="0.24614748"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33575"
                           xFract="0.13442351"
                           y3="2.85556"
                           yFract="0.63667416"
                           z3="5.54549"
                           zFract="0.24995865"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63634"
                           xFract="0.63501569"
                           y3="0.61222"
                           yFract="0.13650025"
                           z3="5.54494"
                           zFract="0.24992647"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91749"
                           xFract="0.63409643"
                           y3="2.85063"
                           yFract="0.63557497"
                           z3="5.70403"
                           zFract="0.24999234"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21119"
                           xFract="0.2854587"
                           y3="1.27882"
                           yFract="0.28512504"
                           z3="7.58936"
                           zFract="0.34931903"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48976"
                           xFract="0.28424277"
                           y3="3.51541"
                           yFract="0.78379397"
                           z3="7.74606"
                           zFract="0.34928269"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79335"
                           xFract="0.78524058"
                           y3="1.27364"
                           yFract="0.28397011"
                           z3="7.75124"
                           zFract="0.3495094"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06965"
                           xFract="0.78353471"
                           y3="3.51069"
                           yFract="0.7827416"
                           z3="8.07072"
                           zFract="0.35715386"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47522"
                           xFract="0.33452535"
                           y3="1.29663"
                           yFract="0.28909594"
                           z3="11.74118"
                           zFract="0.54428404"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33506"
                           xFract="0.9462935"
                           y3="4.24795"
                           yFract="0.9471207"
                           z3="8.93418"
                           zFract="0.39298298"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12158"
                           xFract="0.43678802"
                           y3="-0.23973"
                           yFract="-0.05345007"
                           z3="8.43555"
                           zFract="0.39201126"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.38679"
                           xFract="0.43719515"
                           y3="1.95899"
                           yFract="0.43677538"
                           z3="10.86454"
                           zFract="0.49921426"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.0253"
                           xFract="0.94727694"
                           y3="1.95916"
                           yFract="0.43681328"
                           z3="8.75927"
                           zFract="0.3923379"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0541"
                           xFract="0.1355793"
                           y3="0.61415"
                           yFract="0.13693056"
                           z3="5.30677"
                           zFract="0.24614472"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33571"
                           xFract="0.13439245"
                           y3="2.85577"
                           yFract="0.63672098"
                           z3="5.54566"
                           zFract="0.24996643"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63653"
                           xFract="0.63504576"
                           y3="0.61228"
                           yFract="0.13651363"
                           z3="5.54539"
                           zFract="0.24994704"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91739"
                           xFract="0.6340782"
                           y3="2.85062"
                           yFract="0.63557274"
                           z3="5.70402"
                           zFract="0.24999217"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21189"
                           xFract="0.28560402"
                           y3="1.27873"
                           yFract="0.28510497"
                           z3="7.59024"
                           zFract="0.34935865"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49031"
                           xFract="0.28437576"
                           y3="3.51517"
                           yFract="0.78374046"
                           z3="7.74651"
                           zFract="0.34930272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79434"
                           xFract="0.7854664"
                           y3="1.27333"
                           yFract="0.28390099"
                           z3="7.75168"
                           zFract="0.34952781"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07005"
                           xFract="0.78360427"
                           y3="3.51076"
                           yFract="0.78275721"
                           z3="8.07067"
                           zFract="0.35715023"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47525"
                           xFract="0.33451005"
                           y3="1.29682"
                           yFract="0.28913831"
                           z3="11.7416"
                           zFract="0.54430343"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3350"
                           xFract="0.94628301"
                           y3="4.24794"
                           yFract="0.94711847"
                           z3="8.93437"
                           zFract="0.39299213"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12217"
                           xFract="0.43691764"
                           y3="-0.23987"
                           yFract="-0.05348129"
                           z3="8.43583"
                           zFract="0.39202299"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39074"
                           xFract="0.43767226"
                           y3="1.96157"
                           yFract="0.43735062"
                           z3="10.86888"
                           zFract="0.49940318"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02591"
                           xFract="0.94742375"
                           y3="1.9589"
                           yFract="0.43675532"
                           z3="8.75914"
                           zFract="0.39233045"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05457"
                           xFract="0.13564462"
                           y3="0.61438"
                           yFract="0.13698184"
                           z3="5.30669"
                           zFract="0.2461392"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33562"
                           xFract="0.13432619"
                           y3="2.85621"
                           yFract="0.63681908"
                           z3="5.54601"
                           zFract="0.24998245"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63691"
                           xFract="0.6351059"
                           y3="0.6124"
                           yFract="0.13654038"
                           z3="5.54627"
                           zFract="0.24998724"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91719"
                           xFract="0.63404065"
                           y3="2.85061"
                           yFract="0.63557051"
                           z3="5.70402"
                           zFract="0.24999276"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21328"
                           xFract="0.28589385"
                           y3="1.27854"
                           yFract="0.28506261"
                           z3="7.59201"
                           zFract="0.34943841"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4914"
                           xFract="0.28464091"
                           y3="3.51468"
                           yFract="0.78363121"
                           z3="7.74741"
                           zFract="0.34934283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79633"
                           xFract="0.78591888"
                           y3="1.27272"
                           yFract="0.28376498"
                           z3="7.75258"
                           zFract="0.34956552"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07086"
                           xFract="0.78374531"
                           y3="3.5109"
                           yFract="0.78278842"
                           z3="8.07057"
                           zFract="0.35714294"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47531"
                           xFract="0.33447945"
                           y3="1.2972"
                           yFract="0.28922303"
                           z3="11.74244"
                           zFract="0.54434223"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33486"
                           xFract="0.94625928"
                           y3="4.24791"
                           yFract="0.94711178"
                           z3="8.93474"
                           zFract="0.39301003"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12334"
                           xFract="0.43717493"
                           y3="-0.24015"
                           yFract="-0.05354372"
                           z3="8.4364"
                           zFract="0.39204696"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39865"
                           xFract="0.4386273"
                           y3="1.96674"
                           yFract="0.43850332"
                           z3="10.87757"
                           zFract="0.49978145"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02712"
                           xFract="0.94771432"
                           y3="1.95839"
                           yFract="0.43664161"
                           z3="8.75886"
                           zFract="0.39231461"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05442"
                           xFract="0.1356234"
                           y3="0.61431"
                           yFract="0.13696624"
                           z3="5.30672"
                           zFract="0.24614117"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33565"
                           xFract="0.13434754"
                           y3="2.85607"
                           yFract="0.63678787"
                           z3="5.54589"
                           zFract="0.24997694"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63679"
                           xFract="0.63508714"
                           y3="0.61236"
                           yFract="0.13653146"
                           z3="5.54598"
                           zFract="0.24997398"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91725"
                           xFract="0.63405114"
                           y3="2.85062"
                           yFract="0.63557274"
                           z3="5.70402"
                           zFract="0.24999257"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21283"
                           xFract="0.28580019"
                           y3="1.2786"
                           yFract="0.28507598"
                           z3="7.59144"
                           zFract="0.34941274"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49105"
                           xFract="0.28455547"
                           y3="3.51484"
                           yFract="0.78366688"
                           z3="7.74712"
                           zFract="0.3493299"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79569"
                           xFract="0.78577293"
                           y3="1.27292"
                           yFract="0.28380957"
                           z3="7.75229"
                           zFract="0.34955336"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0706"
                           xFract="0.78369949"
                           y3="3.51086"
                           yFract="0.7827795"
                           z3="8.0706"
                           zFract="0.35714517"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47529"
                           xFract="0.33448891"
                           y3="1.29708"
                           yFract="0.28919628"
                           z3="11.74217"
                           zFract="0.54432976"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33491"
                           xFract="0.94626783"
                           y3="4.24792"
                           yFract="0.94711401"
                           z3="8.93462"
                           zFract="0.39300421"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12296"
                           xFract="0.43709147"
                           y3="-0.24006"
                           yFract="-0.05352365"
                           z3="8.43621"
                           zFract="0.39203895"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39608"
                           xFract="0.43831703"
                           y3="1.96506"
                           yFract="0.43812875"
                           z3="10.87475"
                           zFract="0.49965871"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02672"
                           xFract="0.94761811"
                           y3="1.95856"
                           yFract="0.43667951"
                           z3="8.75895"
                           zFract="0.39231972"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05466"
                           xFract="0.13566091"
                           y3="0.61439"
                           yFract="0.13698407"
                           z3="5.30686"
                           zFract="0.24614694"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33566"
                           xFract="0.13437057"
                           y3="2.85588"
                           yFract="0.63674551"
                           z3="5.54593"
                           zFract="0.24997912"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63671"
                           xFract="0.63507057"
                           y3="0.61237"
                           yFract="0.13653369"
                           z3="5.54625"
                           zFract="0.24998692"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91741"
                           xFract="0.63407541"
                           y3="2.85068"
                           yFract="0.63558612"
                           z3="5.70413"
                           zFract="0.2499972"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21312"
                           xFract="0.28586958"
                           y3="1.27848"
                           yFract="0.28504923"
                           z3="7.5915"
                           zFract="0.34941493"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49135"
                           xFract="0.28461125"
                           y3="3.51486"
                           yFract="0.78367134"
                           z3="7.74749"
                           zFract="0.34934644"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79575"
                           xFract="0.78578231"
                           y3="1.27294"
                           yFract="0.28381403"
                           z3="7.7523"
                           zFract="0.34955363"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07072"
                           xFract="0.78370159"
                           y3="3.51105"
                           yFract="0.78282186"
                           z3="8.07053"
                           zFract="0.35714121"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47562"
                           xFract="0.3345316"
                           y3="1.29727"
                           yFract="0.28923864"
                           z3="11.74216"
                           zFract="0.54432802"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33512"
                           xFract="0.94631732"
                           y3="4.24784"
                           yFract="0.94709618"
                           z3="8.93456"
                           zFract="0.39300091"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12322"
                           xFract="0.43716173"
                           y3="-0.24024"
                           yFract="-0.05356378"
                           z3="8.4364"
                           zFract="0.39204745"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39775"
                           xFract="0.43852216"
                           y3="1.96612"
                           yFract="0.43836508"
                           z3="10.87703"
                           zFract="0.49975962"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02701"
                           xFract="0.94768417"
                           y3="1.95847"
                           yFract="0.43665944"
                           z3="8.75904"
                           zFract="0.39232328"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05538"
                           xFract="0.13577234"
                           y3="0.61464"
                           yFract="0.13703981"
                           z3="5.30731"
                           zFract="0.24616566"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33571"
                           xFract="0.13444465"
                           y3="2.8553"
                           yFract="0.63661619"
                           z3="5.54603"
                           zFract="0.24998466"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63649"
                           xFract="0.63502692"
                           y3="0.61238"
                           yFract="0.13653592"
                           z3="5.54705"
                           zFract="0.25002526"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91788"
                           xFract="0.63414628"
                           y3="2.85086"
                           yFract="0.63562625"
                           z3="5.70446"
                           zFract="0.2500111"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21399"
                           xFract="0.28607998"
                           y3="1.2781"
                           yFract="0.2849645"
                           z3="7.59169"
                           zFract="0.34942201"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49226"
                           xFract="0.2847783"
                           y3="3.51494"
                           yFract="0.78368918"
                           z3="7.74862"
                           zFract="0.34939696"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79592"
                           xFract="0.78580962"
                           y3="1.27299"
                           yFract="0.28382518"
                           z3="7.75235"
                           zFract="0.34955541"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07109"
                           xFract="0.78370759"
                           y3="3.51164"
                           yFract="0.78295341"
                           z3="8.07029"
                           zFract="0.35712784"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47658"
                           xFract="0.33465501"
                           y3="1.29783"
                           yFract="0.2893635"
                           z3="11.74213"
                           zFract="0.5443229"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33578"
                           xFract="0.94647046"
                           y3="4.24761"
                           yFract="0.9470449"
                           z3="8.93439"
                           zFract="0.39299137"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12398"
                           xFract="0.43736641"
                           y3="-0.24076"
                           yFract="-0.05367972"
                           z3="8.43696"
                           zFract="0.39207253"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40276"
                           xFract="0.43913645"
                           y3="1.96931"
                           yFract="0.43907632"
                           z3="10.88387"
                           zFract="0.50006234"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02786"
                           xFract="0.94787626"
                           y3="1.95822"
                           yFract="0.4366037"
                           z3="8.75933"
                           zFract="0.39233492"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05683"
                           xFract="0.13599714"
                           y3="0.61514"
                           yFract="0.13715129"
                           z3="5.30819"
                           zFract="0.24620214"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33581"
                           xFract="0.13459171"
                           y3="2.85415"
                           yFract="0.63635979"
                           z3="5.54623"
                           zFract="0.24999572"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63603"
                           xFract="0.63493466"
                           y3="0.61241"
                           yFract="0.13654261"
                           z3="5.54865"
                           zFract="0.25010197"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91881"
                           xFract="0.63428609"
                           y3="2.85122"
                           yFract="0.63570651"
                           z3="5.70511"
                           zFract="0.25003846"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21572"
                           xFract="0.28649996"
                           y3="1.27733"
                           yFract="0.28479283"
                           z3="7.59206"
                           zFract="0.34943575"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49409"
                           xFract="0.28511654"
                           y3="3.51508"
                           yFract="0.78372039"
                           z3="7.75086"
                           zFract="0.34949706"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79627"
                           xFract="0.78586618"
                           y3="1.27309"
                           yFract="0.28384748"
                           z3="7.75243"
                           zFract="0.349558"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07183"
                           xFract="0.7837196"
                           y3="3.51282"
                           yFract="0.7832165"
                           z3="8.06983"
                           zFract="0.35710204"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.47851"
                           xFract="0.33490374"
                           y3="1.29895"
                           yFract="0.28961321"
                           z3="11.74206"
                           zFract="0.54431216"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3371"
                           xFract="0.94677785"
                           y3="4.24714"
                           yFract="0.9469401"
                           z3="8.93404"
                           zFract="0.39297184"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1255"
                           xFract="0.43777688"
                           y3="-0.24181"
                           yFract="-0.05391383"
                           z3="8.43809"
                           zFract="0.39212318"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.41279"
                           xFract="0.44036919"
                           y3="1.97567"
                           yFract="0.44049435"
                           z3="10.89754"
                           zFract="0.50066731"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02955"
                           xFract="0.94825963"
                           y3="1.95771"
                           yFract="0.43648999"
                           z3="8.75989"
                           zFract="0.3923573"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05973"
                           xFract="0.13644784"
                           y3="0.61613"
                           yFract="0.13737202"
                           z3="5.30996"
                           zFract="0.24627557"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3360"
                           xFract="0.13488499"
                           y3="2.85184"
                           yFract="0.63584475"
                           z3="5.54662"
                           zFract="0.25001742"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63513"
                           xFract="0.634754"
                           y3="0.61247"
                           yFract="0.13655599"
                           z3="5.55185"
                           zFract="0.25025535"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92068"
                           xFract="0.63456543"
                           y3="2.85196"
                           yFract="0.6358715"
                           z3="5.70641"
                           zFract="0.25009313"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21918"
                           xFract="0.28733769"
                           y3="1.27581"
                           yFract="0.28445393"
                           z3="7.59281"
                           zFract="0.34946367"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49774"
                           xFract="0.28578887"
                           y3="3.51538"
                           yFract="0.78378728"
                           z3="7.75534"
                           zFract="0.34969726"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79698"
                           xFract="0.78598123"
                           y3="1.27329"
                           yFract="0.28389207"
                           z3="7.75259"
                           zFract="0.34956317"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07331"
                           xFract="0.78374251"
                           y3="3.51519"
                           yFract="0.78374492"
                           z3="8.0689"
                           zFract="0.35704997"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.48238"
                           xFract="0.33540314"
                           y3="1.30119"
                           yFract="0.29011264"
                           z3="11.74193"
                           zFract="0.54429112"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33972"
                           xFract="0.94738766"
                           y3="4.24621"
                           yFract="0.94673275"
                           z3="8.93334"
                           zFract="0.39293283"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12854"
                           xFract="0.43859783"
                           y3="-0.24391"
                           yFract="-0.05438205"
                           z3="8.44034"
                           zFract="0.392224"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.43284"
                           xFract="0.4428305"
                           y3="1.98841"
                           yFract="0.44333485"
                           z3="10.92488"
                           zFract="0.50187725"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03294"
                           xFract="0.9490283"
                           y3="1.95669"
                           yFract="0.43626257"
                           z3="8.76102"
                           zFract="0.3924025"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05835"
                           xFract="0.13623324"
                           y3="0.61566"
                           yFract="0.13726723"
                           z3="5.30912"
                           zFract="0.24624073"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33591"
                           xFract="0.13474543"
                           y3="2.85294"
                           yFract="0.63609"
                           z3="5.54643"
                           zFract="0.25000688"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63556"
                           xFract="0.63484046"
                           y3="0.61244"
                           yFract="0.1365493"
                           z3="5.55032"
                           zFract="0.25018202"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91979"
                           xFract="0.63443224"
                           y3="2.85161"
                           yFract="0.63579347"
                           z3="5.70579"
                           zFract="0.25006705"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21753"
                           xFract="0.28693763"
                           y3="1.27654"
                           yFract="0.28461669"
                           z3="7.59245"
                           zFract="0.34945024"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4960"
                           xFract="0.28546803"
                           y3="3.51524"
                           yFract="0.78375606"
                           z3="7.7532"
                           zFract="0.34960162"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79664"
                           xFract="0.78592661"
                           y3="1.27319"
                           yFract="0.28386977"
                           z3="7.75251"
                           zFract="0.34956054"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0726"
                           xFract="0.78373075"
                           y3="3.51406"
                           yFract="0.78349297"
                           z3="8.06934"
                           zFract="0.35707465"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.48053"
                           xFract="0.33516432"
                           y3="1.30012"
                           yFract="0.28987407"
                           z3="11.74199"
                           zFract="0.54430108"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33847"
                           xFract="0.94709602"
                           y3="4.24666"
                           yFract="0.94683308"
                           z3="8.93367"
                           zFract="0.39295125"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12709"
                           xFract="0.43820645"
                           y3="-0.24291"
                           yFract="-0.05415909"
                           z3="8.43927"
                           zFract="0.39217607"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.42327"
                           xFract="0.4416556"
                           y3="1.98233"
                           yFract="0.44197926"
                           z3="10.91184"
                           zFract="0.50130019"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03133"
                           xFract="0.94866262"
                           y3="1.95718"
                           yFract="0.43637183"
                           z3="8.76048"
                           zFract="0.39238086"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05856"
                           xFract="0.13629495"
                           y3="0.61547"
                           yFract="0.13722487"
                           z3="5.30963"
                           zFract="0.24626449"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33662"
                           xFract="0.13492489"
                           y3="2.85256"
                           yFract="0.63600528"
                           z3="5.54672"
                           zFract="0.25001914"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63589"
                           xFract="0.63491648"
                           y3="0.61233"
                           yFract="0.13652478"
                           z3="5.55045"
                           zFract="0.25018738"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92034"
                           xFract="0.63453191"
                           y3="2.85167"
                           yFract="0.63580685"
                           z3="5.70616"
                           zFract="0.2500828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2175"
                           xFract="0.28690073"
                           y3="1.27682"
                           yFract="0.28467912"
                           z3="7.59237"
                           zFract="0.34944608"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49638"
                           xFract="0.28553816"
                           y3="3.51527"
                           yFract="0.78376275"
                           z3="7.75387"
                           zFract="0.34963206"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79678"
                           xFract="0.78587926"
                           y3="1.27386"
                           yFract="0.28401916"
                           z3="7.75241"
                           zFract="0.3495543"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07347"
                           xFract="0.78398668"
                           y3="3.51327"
                           yFract="0.78331683"
                           z3="8.06925"
                           zFract="0.35706921"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.48167"
                           xFract="0.33534029"
                           y3="1.30052"
                           yFract="0.28996326"
                           z3="11.74195"
                           zFract="0.54429523"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33968"
                           xFract="0.9473555"
                           y3="4.24643"
                           yFract="0.9467818"
                           z3="8.93338"
                           zFract="0.39293447"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12774"
                           xFract="0.43838209"
                           y3="-0.24336"
                           yFract="-0.05425942"
                           z3="8.44039"
                           zFract="0.39222775"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.42866"
                           xFract="0.44232115"
                           y3="1.98572"
                           yFract="0.44273509"
                           z3="10.91908"
                           zFract="0.50162034"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03216"
                           xFract="0.94879754"
                           y3="1.95741"
                           yFract="0.43642311"
                           z3="8.76057"
                           zFract="0.39238233"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05919"
                           xFract="0.13647894"
                           y3="0.61491"
                           yFract="0.13710001"
                           z3="5.31118"
                           zFract="0.24633669"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33875"
                           xFract="0.1354633"
                           y3="2.85142"
                           yFract="0.63575111"
                           z3="5.54757"
                           zFract="0.25005498"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63688"
                           xFract="0.63514675"
                           y3="0.61198"
                           yFract="0.13644674"
                           z3="5.55085"
                           zFract="0.25020397"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92201"
                           xFract="0.63483256"
                           y3="2.85187"
                           yFract="0.63585144"
                           z3="5.70729"
                           zFract="0.25013093"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2174"
                           xFract="0.28678477"
                           y3="1.27769"
                           yFract="0.28487309"
                           z3="7.59211"
                           zFract="0.34943266"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49754"
                           xFract="0.28575243"
                           y3="3.51536"
                           yFract="0.78378282"
                           z3="7.75589"
                           zFract="0.3497238"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79717"
                           xFract="0.78573365"
                           y3="1.27585"
                           yFract="0.28446285"
                           z3="7.75209"
                           zFract="0.34953477"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07607"
                           xFract="0.78475367"
                           y3="3.51089"
                           yFract="0.78278619"
                           z3="8.06897"
                           zFract="0.35705248"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.48508"
                           xFract="0.33586738"
                           y3="1.30171"
                           yFract="0.29022858"
                           z3="11.74182"
                           zFract="0.54427728"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34333"
                           xFract="0.94813667"
                           y3="4.24575"
                           yFract="0.94663019"
                           z3="8.93248"
                           zFract="0.39288264"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12971"
                           xFract="0.4389151"
                           y3="-0.24473"
                           yFract="-0.05456487"
                           z3="8.44376"
                           zFract="0.39238325"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.44483"
                           xFract="0.44431777"
                           y3="1.99589"
                           yFract="0.44500259"
                           z3="10.9408"
                           zFract="0.50258078"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03467"
                           xFract="0.94920616"
                           y3="1.9581"
                           yFract="0.43657695"
                           z3="8.76084"
                           zFract="0.39238666"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06046"
                           xFract="0.13684775"
                           y3="0.6138"
                           yFract="0.13685253"
                           z3="5.31427"
                           zFract="0.24648057"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34303"
                           xFract="0.13654397"
                           y3="2.84914"
                           yFract="0.63524276"
                           z3="5.54927"
                           zFract="0.25012659"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63886"
                           xFract="0.63560617"
                           y3="0.61129"
                           yFract="0.1362929"
                           z3="5.55163"
                           zFract="0.25023618"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92533"
                           xFract="0.63543109"
                           y3="2.85226"
                           yFract="0.63593839"
                           z3="5.70954"
                           zFract="0.25022678"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2172"
                           xFract="0.28655397"
                           y3="1.27942"
                           yFract="0.28525881"
                           z3="7.5916"
                           zFract="0.3494063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49985"
                           xFract="0.28617903"
                           y3="3.51554"
                           yFract="0.78382295"
                           z3="7.75991"
                           zFract="0.34990638"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79796"
                           xFract="0.78544435"
                           y3="1.27983"
                           yFract="0.28535022"
                           z3="7.75145"
                           zFract="0.34949566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08127"
                           xFract="0.78628652"
                           y3="3.50614"
                           yFract="0.78172713"
                           z3="8.06842"
                           zFract="0.35701948"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.49191"
                           xFract="0.33692349"
                           y3="1.30409"
                           yFract="0.29075922"
                           z3="11.74157"
                           zFract="0.54424181"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35062"
                           xFract="0.94969708"
                           y3="4.24439"
                           yFract="0.94632697"
                           z3="8.9307"
                           zFract="0.39277995"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13366"
                           xFract="0.43998195"
                           y3="-0.24746"
                           yFract="-0.05517355"
                           z3="8.45049"
                           zFract="0.39269373"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.47717"
                           xFract="0.44831103"
                           y3="2.01623"
                           yFract="0.44953758"
                           z3="10.98425"
                           zFract="0.50450215"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03968"
                           xFract="0.95002147"
                           y3="1.95948"
                           yFract="0.43688463"
                           z3="8.76138"
                           zFract="0.39239536"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05954"
                           xFract="0.13657992"
                           y3="0.61461"
                           yFract="0.13703312"
                           z3="5.31203"
                           zFract="0.24637626"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33993"
                           xFract="0.13576139"
                           y3="2.85079"
                           yFract="0.63561064"
                           z3="5.54803"
                           zFract="0.25007431"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63743"
                           xFract="0.63527418"
                           y3="0.61179"
                           yFract="0.13640438"
                           z3="5.55106"
                           zFract="0.2502126"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92292"
                           xFract="0.63499627"
                           y3="2.85198"
                           yFract="0.63587596"
                           z3="5.70791"
                           zFract="0.25015735"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21734"
                           xFract="0.28672097"
                           y3="1.27816"
                           yFract="0.28497788"
                           z3="7.59197"
                           zFract="0.34942545"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49817"
                           xFract="0.28586867"
                           y3="3.51541"
                           yFract="0.78379397"
                           z3="7.75699"
                           zFract="0.34977377"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79739"
                           xFract="0.78565512"
                           y3="1.27694"
                           yFract="0.28470587"
                           z3="7.75192"
                           zFract="0.3495243"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0775"
                           xFract="0.78517451"
                           y3="3.50959"
                           yFract="0.78249634"
                           z3="8.06882"
                           zFract="0.35704346"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.48696"
                           xFract="0.33615865"
                           y3="1.30236"
                           yFract="0.2903735"
                           z3="11.74175"
                           zFract="0.54426747"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34533"
                           xFract="0.94856442"
                           y3="4.24538"
                           yFract="0.9465477"
                           z3="8.93199"
                           zFract="0.39285438"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1308"
                           xFract="0.43920913"
                           y3="-0.24548"
                           yFract="-0.05473209"
                           z3="8.4456"
                           zFract="0.39246811"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.45371"
                           xFract="0.4454137"
                           y3="2.00148"
                           yFract="0.44624893"
                           z3="10.95273"
                           zFract="0.50310832"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03605"
                           xFract="0.94943075"
                           y3="1.95848"
                           yFract="0.43666167"
                           z3="8.76099"
                           zFract="0.39238912"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05889"
                           xFract="0.13657532"
                           y3="0.61352"
                           yFract="0.1367901"
                           z3="5.31196"
                           zFract="0.24637665"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34206"
                           xFract="0.13614431"
                           y3="2.85105"
                           yFract="0.63566861"
                           z3="5.5484"
                           zFract="0.25008518"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63918"
                           xFract="0.63569136"
                           y3="0.61108"
                           yFract="0.13624608"
                           z3="5.54996"
                           zFract="0.25015687"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92387"
                           xFract="0.63520437"
                           y3="2.85176"
                           yFract="0.63582691"
                           z3="5.70793"
                           zFract="0.25015592"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2171"
                           xFract="0.28678786"
                           y3="1.27714"
                           yFract="0.28475046"
                           z3="7.59209"
                           zFract="0.3494335"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49906"
                           xFract="0.28599298"
                           y3="3.51584"
                           yFract="0.78388984"
                           z3="7.75693"
                           zFract="0.34976765"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7973"
                           xFract="0.78561884"
                           y3="1.27711"
                           yFract="0.28474377"
                           z3="7.75189"
                           zFract="0.34952286"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07838"
                           xFract="0.78535241"
                           y3="3.50952"
                           yFract="0.78248074"
                           z3="8.06935"
                           zFract="0.35706602"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.49082"
                           xFract="0.33668611"
                           y3="1.30433"
                           yFract="0.29081273"
                           z3="11.74128"
                           zFract="0.54423088"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34727"
                           xFract="0.94891394"
                           y3="4.24561"
                           yFract="0.94659898"
                           z3="8.93134"
                           zFract="0.39281775"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13235"
                           xFract="0.43953877"
                           y3="-0.24575"
                           yFract="-0.05479229"
                           z3="8.44696"
                           zFract="0.39252821"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.46266"
                           xFract="0.44654093"
                           y3="2.00691"
                           yFract="0.4474596"
                           z3="10.96636"
                           zFract="0.50371607"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03677"
                           xFract="0.94952774"
                           y3="1.95886"
                           yFract="0.4367464"
                           z3="8.7615"
                           zFract="0.39241045"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05862"
                           xFract="0.13657198"
                           y3="0.61308"
                           yFract="0.13669199"
                           z3="5.31194"
                           zFract="0.24637722"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34291"
                           xFract="0.13629642"
                           y3="2.85116"
                           yFract="0.63569314"
                           z3="5.54855"
                           zFract="0.25008961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63988"
                           xFract="0.63585779"
                           y3="0.6108"
                           yFract="0.13618365"
                           z3="5.54952"
                           zFract="0.25013457"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92425"
                           xFract="0.63528672"
                           y3="2.85168"
                           yFract="0.63580908"
                           z3="5.70793"
                           zFract="0.25015496"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2170"
                           xFract="0.28681295"
                           y3="1.27674"
                           yFract="0.28466128"
                           z3="7.59214"
                           zFract="0.34943681"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49942"
                           xFract="0.2860437"
                           y3="3.51601"
                           yFract="0.78392774"
                           z3="7.75691"
                           zFract="0.34976539"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79727"
                           xFract="0.78560527"
                           y3="1.27718"
                           yFract="0.28475938"
                           z3="7.75188"
                           zFract="0.34952236"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07873"
                           xFract="0.78542341"
                           y3="3.50949"
                           yFract="0.78247405"
                           z3="8.06956"
                           zFract="0.35707497"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.49236"
                           xFract="0.3368972"
                           y3="1.30511"
                           yFract="0.29098664"
                           z3="11.7411"
                           zFract="0.54421664"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34805"
                           xFract="0.94905474"
                           y3="4.2457"
                           yFract="0.94661904"
                           z3="8.93108"
                           zFract="0.39280309"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13296"
                           xFract="0.43966892"
                           y3="-0.24586"
                           yFract="-0.05481682"
                           z3="8.44751"
                           zFract="0.39255257"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.46624"
                           xFract="0.44699204"
                           y3="2.00908"
                           yFract="0.44794342"
                           z3="10.9718"
                           zFract="0.50395861"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03705"
                           xFract="0.94956522"
                           y3="1.95901"
                           yFract="0.43677984"
                           z3="8.7617"
                           zFract="0.39241882"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05815"
                           xFract="0.13657663"
                           y3="0.61222"
                           yFract="0.13650025"
                           z3="5.31138"
                           zFract="0.24635361"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34455"
                           xFract="0.13658905"
                           y3="2.85138"
                           yFract="0.63574219"
                           z3="5.5487"
                           zFract="0.25009159"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64128"
                           xFract="0.63620397"
                           y3="0.61012"
                           yFract="0.13603203"
                           z3="5.54833"
                           zFract="0.25007556"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92509"
                           xFract="0.63548576"
                           y3="2.85135"
                           yFract="0.6357355"
                           z3="5.70765"
                           zFract="0.25013988"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21695"
                           xFract="0.286951"
                           y3="1.27541"
                           yFract="0.28436474"
                           z3="7.59228"
                           zFract="0.34944578"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50025"
                           xFract="0.28617861"
                           y3="3.51624"
                           yFract="0.78397902"
                           z3="7.75632"
                           zFract="0.34973479"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79719"
                           xFract="0.78562867"
                           y3="1.27683"
                           yFract="0.28468135"
                           z3="7.75193"
                           zFract="0.34952553"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07906"
                           xFract="0.78541724"
                           y3="3.51012"
                           yFract="0.78261451"
                           z3="8.07024"
                           zFract="0.35710502"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.49414"
                           xFract="0.33712138"
                           y3="1.30619"
                           yFract="0.29122744"
                           z3="11.74191"
                           zFract="0.54424789"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34922"
                           xFract="0.94922762"
                           y3="4.24618"
                           yFract="0.94672606"
                           z3="8.93065"
                           zFract="0.39277864"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13421"
                           xFract="0.43990281"
                           y3="-0.24579"
                           yFract="-0.05480121"
                           z3="8.4481"
                           zFract="0.39257666"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.47442"
                           xFract="0.44801261"
                           y3="2.01413"
                           yFract="0.44906937"
                           z3="10.98083"
                           zFract="0.50435234"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03714"
                           xFract="0.94956596"
                           y3="1.95916"
                           yFract="0.43681328"
                           z3="8.76218"
                           zFract="0.39244094"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05772"
                           xFract="0.13658235"
                           y3="0.61142"
                           yFract="0.13632188"
                           z3="5.31086"
                           zFract="0.24633167"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34606"
                           xFract="0.13685876"
                           y3="2.85158"
                           yFract="0.63578678"
                           z3="5.54884"
                           zFract="0.2500935"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64258"
                           xFract="0.63652527"
                           y3="0.60949"
                           yFract="0.13589157"
                           z3="5.54723"
                           zFract="0.250021"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92587"
                           xFract="0.63566988"
                           y3="2.85105"
                           yFract="0.63566861"
                           z3="5.70738"
                           zFract="0.2501254"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21691"
                           xFract="0.28707987"
                           y3="1.27418"
                           yFract="0.2840905"
                           z3="7.59242"
                           zFract="0.34945455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50102"
                           xFract="0.28630304"
                           y3="3.51646"
                           yFract="0.78402808"
                           z3="7.75577"
                           zFract="0.34970627"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79711"
                           xFract="0.78564986"
                           y3="1.2765"
                           yFract="0.28460777"
                           z3="7.75198"
                           zFract="0.34952867"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07937"
                           xFract="0.78541276"
                           y3="3.5107"
                           yFract="0.78274383"
                           z3="8.07088"
                           zFract="0.35713334"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.49578"
                           xFract="0.33732849"
                           y3="1.30718"
                           yFract="0.29144817"
                           z3="11.74267"
                           zFract="0.54427734"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3503"
                           xFract="0.94938755"
                           y3="4.24662"
                           yFract="0.94682417"
                           z3="8.93026"
                           zFract="0.3927564"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13536"
                           xFract="0.44011736"
                           y3="-0.24572"
                           yFract="-0.0547856"
                           z3="8.44865"
                           zFract="0.39259916"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.48199"
                           xFract="0.44895745"
                           y3="2.0188"
                           yFract="0.45011059"
                           z3="10.98918"
                           zFract="0.50471639"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03722"
                           xFract="0.94956476"
                           y3="1.95931"
                           yFract="0.43684673"
                           z3="8.76263"
                           zFract="0.39246168"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05806"
                           xFract="0.1366814"
                           y3="0.61112"
                           yFract="0.13625499"
                           z3="5.31012"
                           zFract="0.2462963"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34697"
                           xFract="0.13708245"
                           y3="2.85115"
                           yFract="0.63569091"
                           z3="5.54885"
                           zFract="0.25009206"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64322"
                           xFract="0.63670231"
                           y3="0.60901"
                           yFract="0.13578455"
                           z3="5.54628"
                           zFract="0.24997516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92686"
                           xFract="0.63590459"
                           y3="2.85066"
                           yFract="0.63558166"
                           z3="5.70698"
                           zFract="0.25010434"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21708"
                           xFract="0.28720825"
                           y3="1.27332"
                           yFract="0.28389876"
                           z3="7.59233"
                           zFract="0.34945125"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50178"
                           xFract="0.2864733"
                           y3="3.51625"
                           yFract="0.78398125"
                           z3="7.75478"
                           zFract="0.34965775"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79728"
                           xFract="0.78572271"
                           y3="1.27614"
                           yFract="0.2845275"
                           z3="7.75201"
                           zFract="0.34953019"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07962"
                           xFract="0.78540223"
                           y3="3.51123"
                           yFract="0.782862"
                           z3="8.07155"
                           zFract="0.35716332"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.49812"
                           xFract="0.33754987"
                           y3="1.30926"
                           yFract="0.29191192"
                           z3="11.74297"
                           zFract="0.54428126"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35088"
                           xFract="0.94943971"
                           y3="4.24716"
                           yFract="0.94694456"
                           z3="8.93013"
                           zFract="0.39274769"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13615"
                           xFract="0.44023566"
                           y3="-0.24541"
                           yFract="-0.05471648"
                           z3="8.44877"
                           zFract="0.39260202"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.48803"
                           xFract="0.44973199"
                           y3="2.02234"
                           yFract="0.45089986"
                           z3="10.99703"
                           zFract="0.50506318"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03683"
                           xFract="0.94949048"
                           y3="1.9593"
                           yFract="0.4368445"
                           z3="8.76286"
                           zFract="0.39247367"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05821"
                           xFract="0.13672595"
                           y3="0.61098"
                           yFract="0.13622378"
                           z3="5.30978"
                           zFract="0.24628007"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34739"
                           xFract="0.13718586"
                           y3="2.85095"
                           yFract="0.63564631"
                           z3="5.54886"
                           zFract="0.25009165"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64351"
                           xFract="0.63678281"
                           y3="0.60879"
                           yFract="0.1357355"
                           z3="5.54583"
                           zFract="0.24995347"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92732"
                           xFract="0.63601462"
                           y3="2.85047"
                           yFract="0.63553929"
                           z3="5.7068"
                           zFract="0.25009484"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21715"
                           xFract="0.28726621"
                           y3="1.27292"
                           yFract="0.28380957"
                           z3="7.59228"
                           zFract="0.34944936"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50214"
                           xFract="0.286554"
                           y3="3.51615"
                           yFract="0.78395896"
                           z3="7.75432"
                           zFract="0.34963519"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79735"
                           xFract="0.78575401"
                           y3="1.27598"
                           yFract="0.28449183"
                           z3="7.75202"
                           zFract="0.34953073"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07974"
                           xFract="0.78539766"
                           y3="3.51148"
                           yFract="0.78291774"
                           z3="8.07186"
                           zFract="0.35717717"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.4992"
                           xFract="0.33765205"
                           y3="1.31022"
                           yFract="0.29212596"
                           z3="11.74312"
                           zFract="0.54428361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35115"
                           xFract="0.94946303"
                           y3="4.24742"
                           yFract="0.94700253"
                           z3="8.93007"
                           zFract="0.39274365"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13651"
                           xFract="0.44028971"
                           y3="-0.24527"
                           yFract="-0.05468527"
                           z3="8.44883"
                           zFract="0.39260358"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.49082"
                           xFract="0.45008924"
                           y3="2.02398"
                           yFract="0.45126552"
                           z3="11.00066"
                           zFract="0.50522354"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03665"
                           xFract="0.94945568"
                           y3="1.9593"
                           yFract="0.4368445"
                           z3="8.76297"
                           zFract="0.39247937"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05852"
                           xFract="0.13681587"
                           y3="0.61071"
                           yFract="0.13616358"
                           z3="5.3091"
                           zFract="0.24624757"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34823"
                           xFract="0.13739379"
                           y3="2.85054"
                           yFract="0.6355549"
                           z3="5.54887"
                           zFract="0.25009039"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64411"
                           xFract="0.63694878"
                           y3="0.60834"
                           yFract="0.13563517"
                           z3="5.54495"
                           zFract="0.249911"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92823"
                           xFract="0.63623053"
                           y3="2.85011"
                           yFract="0.63545903"
                           z3="5.70643"
                           zFract="0.25007537"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2173"
                           xFract="0.28738406"
                           y3="1.27212"
                           yFract="0.28363121"
                           z3="7.5922"
                           zFract="0.34944649"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50285"
                           xFract="0.28671237"
                           y3="3.51596"
                           yFract="0.7839166"
                           z3="7.75339"
                           zFract="0.34958961"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7975"
                           xFract="0.78581966"
                           y3="1.27565"
                           yFract="0.28441825"
                           z3="7.75205"
                           zFract="0.34953226"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07998"
                           xFract="0.78538964"
                           y3="3.51197"
                           yFract="0.78302699"
                           z3="8.07248"
                           zFract="0.35720489"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.50136"
                           xFract="0.3378564"
                           y3="1.31214"
                           yFract="0.29255405"
                           z3="11.7434"
                           zFract="0.54428738"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35168"
                           xFract="0.94950996"
                           y3="4.24792"
                           yFract="0.94711401"
                           z3="8.92995"
                           zFract="0.39273563"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13724"
                           xFract="0.44039863"
                           y3="-0.24498"
                           yFract="-0.05462061"
                           z3="8.44895"
                           zFract="0.39260664"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.49641"
                           xFract="0.45080678"
                           y3="2.02725"
                           yFract="0.4519946"
                           z3="11.00791"
                           zFract="0.50554378"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03629"
                           xFract="0.94938719"
                           y3="1.95929"
                           yFract="0.43684227"
                           z3="8.76317"
                           zFract="0.39248986"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05915"
                           xFract="0.13699986"
                           y3="0.61015"
                           yFract="0.13603872"
                           z3="5.30774"
                           zFract="0.24618256"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3499"
                           xFract="0.1378055"
                           y3="2.84974"
                           yFract="0.63537653"
                           z3="5.54889"
                           zFract="0.25008785"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64529"
                           xFract="0.63727465"
                           y3="0.60746"
                           yFract="0.13543896"
                           z3="5.54319"
                           zFract="0.24982608"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93007"
                           xFract="0.63666733"
                           y3="2.84938"
                           yFract="0.63529627"
                           z3="5.70569"
                           zFract="0.25003639"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2176"
                           xFract="0.28761864"
                           y3="1.27053"
                           yFract="0.2832767"
                           z3="7.59203"
                           zFract="0.34944027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50427"
                           xFract="0.2870291"
                           y3="3.51558"
                           yFract="0.78383187"
                           z3="7.75155"
                           zFract="0.34949939"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7978"
                           xFract="0.78595096"
                           y3="1.27499"
                           yFract="0.2842711"
                           z3="7.75211"
                           zFract="0.34953533"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08045"
                           xFract="0.78537166"
                           y3="3.51295"
                           yFract="0.78324549"
                           z3="8.07373"
                           zFract="0.35726084"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.50568"
                           xFract="0.3382651"
                           y3="1.31598"
                           yFract="0.29341021"
                           z3="11.74397"
                           zFract="0.54429537"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35275"
                           xFract="0.94960465"
                           y3="4.24893"
                           yFract="0.9473392"
                           z3="8.92971"
                           zFract="0.39271954"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1387"
                           xFract="0.44061648"
                           y3="-0.2444"
                           yFract="-0.0544913"
                           z3="8.44918"
                           zFract="0.39261231"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.50758"
                           xFract="0.45223991"
                           y3="2.03379"
                           yFract="0.45345275"
                           z3="11.02242"
                           zFract="0.50618477"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03557"
                           xFract="0.9492491"
                           y3="1.95928"
                           yFract="0.43684004"
                           z3="8.76359"
                           zFract="0.39251176"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05986"
                           xFract="0.13714601"
                           y3="0.61007"
                           yFract="0.13602089"
                           z3="5.30731"
                           zFract="0.24616037"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35035"
                           xFract="0.13797468"
                           y3="2.8490"
                           yFract="0.63521154"
                           z3="5.54889"
                           zFract="0.25008778"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64552"
                           xFract="0.63735354"
                           y3="0.60715"
                           yFract="0.13536985"
                           z3="5.54272"
                           zFract="0.24980378"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93098"
                           xFract="0.63689102"
                           y3="2.84895"
                           yFract="0.6352004"
                           z3="5.70538"
                           zFract="0.25001987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2177"
                           xFract="0.28763798"
                           y3="1.27053"
                           yFract="0.2832767"
                           z3="7.59176"
                           zFract="0.34942725"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50475"
                           xFract="0.28716521"
                           y3="3.51519"
                           yFract="0.78374492"
                           z3="7.75065"
                           zFract="0.34945622"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79819"
                           xFract="0.78603413"
                           y3="1.27492"
                           yFract="0.28425549"
                           z3="7.75195"
                           zFract="0.34952678"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08092"
                           xFract="0.78548141"
                           y3="3.51278"
                           yFract="0.78320758"
                           z3="8.07414"
                           zFract="0.3572791"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.50778"
                           xFract="0.33845674"
                           y3="1.31791"
                           yFract="0.29384052"
                           z3="11.74467"
                           zFract="0.5443191"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3532"
                           xFract="0.94965611"
                           y3="4.24925"
                           yFract="0.94741055"
                           z3="8.92971"
                           zFract="0.39271771"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1390"
                           xFract="0.44064005"
                           y3="-0.24409"
                           yFract="-0.05442218"
                           z3="8.44923"
                           zFract="0.39261328"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.51346"
                           xFract="0.45299352"
                           y3="2.03724"
                           yFract="0.45422196"
                           z3="11.0291"
                           zFract="0.506477"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03517"
                           xFract="0.94917288"
                           y3="1.95927"
                           yFract="0.43683781"
                           z3="8.76353"
                           zFract="0.3925101"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06201"
                           xFract="0.13759054"
                           y3="0.60981"
                           yFract="0.13596292"
                           z3="5.30601"
                           zFract="0.24609331"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3517"
                           xFract="0.13848446"
                           y3="2.84676"
                           yFract="0.63471211"
                           z3="5.54891"
                           zFract="0.25008857"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64621"
                           xFract="0.63759134"
                           y3="0.60621"
                           yFract="0.13516026"
                           z3="5.54133"
                           zFract="0.24973782"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9337"
                           xFract="0.63755681"
                           y3="2.84769"
                           yFract="0.63491947"
                           z3="5.70448"
                           zFract="0.24997169"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21799"
                           xFract="0.28769404"
                           y3="1.27053"
                           yFract="0.2832767"
                           z3="7.59096"
                           zFract="0.34938869"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5062"
                           xFract="0.28757437"
                           y3="3.51403"
                           yFract="0.78348628"
                           z3="7.74795"
                           zFract="0.34932667"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79937"
                           xFract="0.78628447"
                           y3="1.27472"
                           yFract="0.2842109"
                           z3="7.75149"
                           zFract="0.34950202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08233"
                           xFract="0.78581175"
                           y3="3.51226"
                           yFract="0.78309165"
                           z3="8.07538"
                           zFract="0.35733436"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.51408"
                           xFract="0.33902944"
                           y3="1.32372"
                           yFract="0.29513592"
                           z3="11.74679"
                           zFract="0.54439117"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35454"
                           xFract="0.94980966"
                           y3="4.2502"
                           yFract="0.94762236"
                           z3="8.92969"
                           zFract="0.39271131"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13989"
                           xFract="0.44071104"
                           y3="-0.24318"
                           yFract="-0.05421929"
                           z3="8.44938"
                           zFract="0.39261627"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.53112"
                           xFract="0.45525711"
                           y3="2.0476"
                           yFract="0.45653182"
                           z3="11.04915"
                           zFract="0.50735409"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03396"
                           xFract="0.9489434"
                           y3="1.95923"
                           yFract="0.43682889"
                           z3="8.76333"
                           zFract="0.39250423"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06254"
                           xFract="0.13769301"
                           y3="0.60981"
                           yFract="0.13596292"
                           z3="5.30652"
                           zFract="0.24611582"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35136"
                           xFract="0.13844982"
                           y3="2.84648"
                           yFract="0.63464969"
                           z3="5.54882"
                           zFract="0.25008578"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64603"
                           xFract="0.63754654"
                           y3="0.6063"
                           yFract="0.13518033"
                           z3="5.54217"
                           zFract="0.24977779"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93372"
                           xFract="0.63757623"
                           y3="2.84755"
                           yFract="0.63488825"
                           z3="5.70457"
                           zFract="0.24997611"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21807"
                           xFract="0.28759289"
                           y3="1.27158"
                           yFract="0.28351081"
                           z3="7.59078"
                           zFract="0.34937822"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5060"
                           xFract="0.28753681"
                           y3="3.51402"
                           yFract="0.78348405"
                           z3="7.74817"
                           zFract="0.34933764"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79968"
                           xFract="0.78631664"
                           y3="1.27497"
                           yFract="0.28426664"
                           z3="7.75099"
                           zFract="0.34947713"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08262"
                           xFract="0.78594778"
                           y3="3.51154"
                           yFract="0.78293111"
                           z3="8.07505"
                           zFract="0.35731917"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.51538"
                           xFract="0.33920636"
                           y3="1.32439"
                           yFract="0.2952853"
                           z3="11.7469"
                           zFract="0.54439149"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35467"
                           xFract="0.949877"
                           y3="4.24982"
                           yFract="0.94753764"
                           z3="8.92969"
                           zFract="0.39271157"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13931"
                           xFract="0.44059558"
                           y3="-0.24315"
                           yFract="-0.0542126"
                           z3="8.44907"
                           zFract="0.39260327"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.53248"
                           xFract="0.45544118"
                           y3="2.04831"
                           yFract="0.45669012"
                           z3="11.05103"
                           zFract="0.50743762"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03401"
                           xFract="0.94895973"
                           y3="1.95917"
                           yFract="0.43681551"
                           z3="8.76301"
                           zFract="0.39248909"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06296"
                           xFract="0.13777532"
                           y3="0.6098"
                           yFract="0.13596069"
                           z3="5.30694"
                           zFract="0.24613443"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35109"
                           xFract="0.13842317"
                           y3="2.84625"
                           yFract="0.63459841"
                           z3="5.54874"
                           zFract="0.25008317"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64588"
                           xFract="0.63750866"
                           y3="0.60638"
                           yFract="0.13519817"
                           z3="5.54286"
                           zFract="0.24981063"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93373"
                           xFract="0.63759149"
                           y3="2.84743"
                           yFract="0.6348615"
                           z3="5.70465"
                           zFract="0.24998005"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21814"
                           xFract="0.28751202"
                           y3="1.27243"
                           yFract="0.28370032"
                           z3="7.59063"
                           zFract="0.34936953"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50583"
                           xFract="0.28750395"
                           y3="3.51402"
                           yFract="0.78348405"
                           z3="7.74835"
                           zFract="0.34934661"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79993"
                           xFract="0.78634165"
                           y3="1.27518"
                           yFract="0.28431346"
                           z3="7.75059"
                           zFract="0.3494572"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08286"
                           xFract="0.7860586"
                           y3="3.51096"
                           yFract="0.7828018"
                           z3="8.07478"
                           zFract="0.35730671"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.51643"
                           xFract="0.33934938"
                           y3="1.32493"
                           yFract="0.2954057"
                           z3="11.7470"
                           zFract="0.54439227"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35478"
                           xFract="0.94993158"
                           y3="4.24952"
                           yFract="0.94747075"
                           z3="8.9297"
                           zFract="0.39271222"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13884"
                           xFract="0.4405025"
                           y3="-0.24313"
                           yFract="-0.05420814"
                           z3="8.44881"
                           zFract="0.39259234"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.53359"
                           xFract="0.45559136"
                           y3="2.04889"
                           yFract="0.45681944"
                           z3="11.05255"
                           zFract="0.50750512"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03406"
                           xFract="0.94897384"
                           y3="1.95913"
                           yFract="0.4368066"
                           z3="8.76275"
                           zFract="0.39247676"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06381"
                           xFract="0.13794076"
                           y3="0.60979"
                           yFract="0.13595846"
                           z3="5.30778"
                           zFract="0.2461716"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35055"
                           xFract="0.13836986"
                           y3="2.84579"
                           yFract="0.63449584"
                           z3="5.5486"
                           zFract="0.25007889"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64558"
                           xFract="0.637434"
                           y3="0.60653"
                           yFract="0.13523161"
                           z3="5.54423"
                           zFract="0.24987584"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93375"
                           xFract="0.6376209"
                           y3="2.8472"
                           yFract="0.63481022"
                           z3="5.70481"
                           zFract="0.24998792"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21827"
                           xFract="0.28734946"
                           y3="1.27412"
                           yFract="0.28407713"
                           z3="7.59034"
                           zFract="0.34935266"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50551"
                           xFract="0.28744208"
                           y3="3.51402"
                           yFract="0.78348405"
                           z3="7.74871"
                           zFract="0.34936451"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80044"
                           xFract="0.7863936"
                           y3="1.2756"
                           yFract="0.28440711"
                           z3="7.74978"
                           zFract="0.34941683"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08333"
                           xFract="0.78627941"
                           y3="3.50979"
                           yFract="0.78254094"
                           z3="8.07424"
                           zFract="0.35728185"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.51853"
                           xFract="0.33963432"
                           y3="1.32602"
                           yFract="0.29564872"
                           z3="11.74719"
                           zFract="0.54439335"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35499"
                           xFract="0.95004104"
                           y3="4.2489"
                           yFract="0.94733251"
                           z3="8.92971"
                           zFract="0.39271313"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1379"
                           xFract="0.44031632"
                           y3="-0.24309"
                           yFract="-0.05419922"
                           z3="8.44829"
                           zFract="0.39257046"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.53581"
                           xFract="0.45589172"
                           y3="2.05005"
                           yFract="0.45707807"
                           z3="11.05559"
                           zFract="0.50764011"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03414"
                           xFract="0.9489993"
                           y3="1.95904"
                           yFract="0.43678653"
                           z3="8.76223"
                           zFract="0.39245216"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06433"
                           xFract="0.13805906"
                           y3="0.60963"
                           yFract="0.13592278"
                           z3="5.30845"
                           zFract="0.24620196"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35007"
                           xFract="0.13828039"
                           y3="2.84576"
                           yFract="0.63448916"
                           z3="5.54833"
                           zFract="0.2500676"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64541"
                           xFract="0.63739558"
                           y3="0.60658"
                           yFract="0.13524276"
                           z3="5.54546"
                           zFract="0.24993424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93348"
                           xFract="0.63758092"
                           y3="2.84709"
                           yFract="0.63478569"
                           z3="5.70492"
                           zFract="0.24999407"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21857"
                           xFract="0.28730528"
                           y3="1.27504"
                           yFract="0.28428225"
                           z3="7.59031"
                           zFract="0.34934884"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50532"
                           xFract="0.2873787"
                           y3="3.51426"
                           yFract="0.78353756"
                           z3="7.74922"
                           zFract="0.3493887"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80065"
                           xFract="0.78642753"
                           y3="1.27566"
                           yFract="0.28442048"
                           z3="7.74912"
                           zFract="0.34938501"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08331"
                           xFract="0.78630219"
                           y3="3.50955"
                           yFract="0.78248743"
                           z3="8.07376"
                           zFract="0.35725968"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.51928"
                           xFract="0.33976043"
                           y3="1.32619"
                           yFract="0.29568663"
                           z3="11.74821"
                           zFract="0.54443899"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35497"
                           xFract="0.95010159"
                           y3="4.24832"
                           yFract="0.9472032"
                           z3="8.92962"
                           zFract="0.39270991"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13718"
                           xFract="0.44017713"
                           y3="-0.24309"
                           yFract="-0.05419922"
                           z3="8.44748"
                           zFract="0.39253435"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.53816"
                           xFract="0.45619389"
                           y3="2.05142"
                           yFract="0.45738353"
                           z3="11.05663"
                           zFract="0.50768007"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03425"
                           xFract="0.94904278"
                           y3="1.95884"
                           yFract="0.43674194"
                           z3="8.76194"
                           zFract="0.3924385"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06479"
                           xFract="0.13816465"
                           y3="0.60948"
                           yFract="0.13588934"
                           z3="5.30905"
                           zFract="0.24622917"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34964"
                           xFract="0.1382017"
                           y3="2.84572"
                           yFract="0.63448024"
                           z3="5.54809"
                           zFract="0.25005759"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64526"
                           xFract="0.63735992"
                           y3="0.60664"
                           yFract="0.13525614"
                           z3="5.54656"
                           zFract="0.24998643"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93324"
                           xFract="0.63754674"
                           y3="2.84698"
                           yFract="0.63476117"
                           z3="5.70502"
                           zFract="0.24999966"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21885"
                           xFract="0.28726834"
                           y3="1.27586"
                           yFract="0.28446508"
                           z3="7.59029"
                           zFract="0.34934572"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50516"
                           xFract="0.28732333"
                           y3="3.51448"
                           yFract="0.78358662"
                           z3="7.74969"
                           zFract="0.34941096"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80083"
                           xFract="0.78645678"
                           y3="1.27571"
                           yFract="0.28443163"
                           z3="7.74853"
                           zFract="0.34935659"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0833"
                           xFract="0.78632581"
                           y3="3.50932"
                           yFract="0.78243614"
                           z3="8.07333"
                           zFract="0.35723982"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.51995"
                           xFract="0.33987108"
                           y3="1.32636"
                           yFract="0.29572453"
                           z3="11.74914"
                           zFract="0.54448062"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35496"
                           xFract="0.95015852"
                           y3="4.24779"
                           yFract="0.94708503"
                           z3="8.92954"
                           zFract="0.39270705"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13653"
                           xFract="0.44005035"
                           y3="-0.24308"
                           yFract="-0.05419699"
                           z3="8.44675"
                           zFract="0.39250179"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.54027"
                           xFract="0.45646521"
                           y3="2.05265"
                           yFract="0.45765777"
                           z3="11.05757"
                           zFract="0.50771625"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03434"
                           xFract="0.94908017"
                           y3="1.95866"
                           yFract="0.43670181"
                           z3="8.76168"
                           zFract="0.39242628"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0651"
                           xFract="0.13826012"
                           y3="0.60916"
                           yFract="0.13581799"
                           z3="5.30957"
                           zFract="0.24625333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34915"
                           xFract="0.1380681"
                           y3="2.84607"
                           yFract="0.63455827"
                           z3="5.54764"
                           zFract="0.2500372"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64523"
                           xFract="0.63735967"
                           y3="0.60659"
                           yFract="0.13524499"
                           z3="5.54776"
                           zFract="0.25004318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93266"
                           xFract="0.63744349"
                           y3="2.8469"
                           yFract="0.63474333"
                           z3="5.70508"
                           zFract="0.2500043"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21938"
                           xFract="0.28731972"
                           y3="1.27632"
                           yFract="0.28456764"
                           z3="7.59051"
                           zFract="0.34935379"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50503"
                           xFract="0.28725266"
                           y3="3.51489"
                           yFract="0.78367803"
                           z3="7.75029"
                           zFract="0.34943894"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80087"
                           xFract="0.78649228"
                           y3="1.27546"
                           yFract="0.28437589"
                           z3="7.74799"
                           zFract="0.34933143"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08285"
                           xFract="0.78618439"
                           y3="3.50981"
                           yFract="0.78254539"
                           z3="8.07283"
                           zFract="0.35721672"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.52184"
                           xFract="0.34013763"
                           y3="1.32725"
                           yFract="0.29592296"
                           z3="11.75002"
                           zFract="0.54451518"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35469"
                           xFract="0.95017962"
                           y3="4.24713"
                           yFract="0.94693787"
                           z3="8.92934"
                           zFract="0.3926995"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13588"
                           xFract="0.43992136"
                           y3="-0.24305"
                           yFract="-0.0541903"
                           z3="8.44548"
                           zFract="0.39244374"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.54196"
                           xFract="0.45669864"
                           y3="2.05349"
                           yFract="0.45784505"
                           z3="11.05888"
                           zFract="0.50777174"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03445"
                           xFract="0.94913697"
                           y3="1.95834"
                           yFract="0.43663046"
                           z3="8.76149"
                           zFract="0.39241754"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0660"
                           xFract="0.13854074"
                           y3="0.6082"
                           yFract="0.13560395"
                           z3="5.31114"
                           zFract="0.24632636"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34769"
                           xFract="0.13766811"
                           y3="2.84713"
                           yFract="0.63479461"
                           z3="5.54627"
                           zFract="0.24997505"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64513"
                           xFract="0.63735478"
                           y3="0.60646"
                           yFract="0.135216"
                           z3="5.55139"
                           zFract="0.25021484"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93094"
                           xFract="0.63713762"
                           y3="2.84666"
                           yFract="0.63468982"
                           z3="5.70523"
                           zFract="0.25001674"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22098"
                           xFract="0.287478"
                           y3="1.27768"
                           yFract="0.28487086"
                           z3="7.59118"
                           zFract="0.3493785"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50464"
                           xFract="0.28703955"
                           y3="3.51613"
                           yFract="0.7839545"
                           z3="7.75208"
                           zFract="0.34952239"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8010"
                           xFract="0.78660071"
                           y3="1.27471"
                           yFract="0.28420867"
                           z3="7.74635"
                           zFract="0.34925498"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08151"
                           xFract="0.78576206"
                           y3="3.51128"
                           yFract="0.78287314"
                           z3="8.07135"
                           zFract="0.35714835"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.52751"
                           xFract="0.34093394"
                           y3="1.32995"
                           yFract="0.29652495"
                           z3="11.75265"
                           zFract="0.54461831"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35388"
                           xFract="0.95024293"
                           y3="4.24515"
                           yFract="0.94649641"
                           z3="8.92876"
                           zFract="0.3926778"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13394"
                           xFract="0.43953519"
                           y3="-0.24295"
                           yFract="-0.054168"
                           z3="8.44166"
                           zFract="0.39226905"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.54702"
                           xFract="0.4573959"
                           y3="2.05602"
                           yFract="0.45840914"
                           z3="11.06282"
                           zFract="0.50793868"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03475"
                           xFract="0.9493027"
                           y3="1.95737"
                           yFract="0.43641419"
                           z3="8.76092"
                           zFract="0.39239142"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06567"
                           xFract="0.13843807"
                           y3="0.60855"
                           yFract="0.13568199"
                           z3="5.31057"
                           zFract="0.24629985"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34822"
                           xFract="0.13781389"
                           y3="2.84674"
                           yFract="0.63470766"
                           z3="5.54676"
                           zFract="0.24999728"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64516"
                           xFract="0.63735502"
                           y3="0.60651"
                           yFract="0.13522715"
                           z3="5.55007"
                           zFract="0.25015244"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93157"
                           xFract="0.63724942"
                           y3="2.84675"
                           yFract="0.63470989"
                           z3="5.70517"
                           zFract="0.25001194"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2204"
                           xFract="0.28742029"
                           y3="1.27719"
                           yFract="0.28476161"
                           z3="7.59094"
                           zFract="0.34936967"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50478"
                           xFract="0.28711659"
                           y3="3.51568"
                           yFract="0.78385417"
                           z3="7.75143"
                           zFract="0.34949209"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80095"
                           xFract="0.78655994"
                           y3="1.27499"
                           yFract="0.2842711"
                           z3="7.74695"
                           zFract="0.34928295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0820"
                           xFract="0.78591677"
                           y3="3.51074"
                           yFract="0.78275275"
                           z3="8.07189"
                           zFract="0.3571733"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.52545"
                           xFract="0.34064452"
                           y3="1.32897"
                           yFract="0.29630645"
                           z3="11.75169"
                           zFract="0.54458063"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35417"
                           xFract="0.95021903"
                           y3="4.24587"
                           yFract="0.94665695"
                           z3="8.92897"
                           zFract="0.39268566"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13465"
                           xFract="0.43967579"
                           y3="-0.24298"
                           yFract="-0.05417469"
                           z3="8.44304"
                           zFract="0.39233212"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.54519"
                           xFract="0.45714317"
                           y3="2.05511"
                           yFract="0.45820625"
                           z3="11.06139"
                           zFract="0.50787806"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03464"
                           xFract="0.94924256"
                           y3="1.95772"
                           yFract="0.43649222"
                           z3="8.76112"
                           zFract="0.39240059"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06552"
                           xFract="0.1383913"
                           y3="0.60871"
                           yFract="0.13571766"
                           z3="5.3103"
                           zFract="0.24628729"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34847"
                           xFract="0.13788222"
                           y3="2.84656"
                           yFract="0.63466752"
                           z3="5.5470"
                           zFract="0.25000817"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64518"
                           xFract="0.63735667"
                           y3="0.60653"
                           yFract="0.13523161"
                           z3="5.54945"
                           zFract="0.25012311"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93186"
                           xFract="0.63730104"
                           y3="2.84679"
                           yFract="0.6347188"
                           z3="5.70515"
                           zFract="0.25001009"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22013"
                           xFract="0.28739364"
                           y3="1.27696"
                           yFract="0.28471033"
                           z3="7.59083"
                           zFract="0.34936565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50485"
                           xFract="0.28715345"
                           y3="3.51547"
                           yFract="0.78380735"
                           z3="7.75112"
                           zFract="0.34947762"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80093"
                           xFract="0.78654275"
                           y3="1.27511"
                           yFract="0.28429786"
                           z3="7.74722"
                           zFract="0.34929553"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08223"
                           xFract="0.785989"
                           y3="3.51049"
                           yFract="0.78269701"
                           z3="8.07214"
                           zFract="0.35718484"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.52448"
                           xFract="0.34050808"
                           y3="1.32851"
                           yFract="0.29620389"
                           z3="11.75124"
                           zFract="0.54456298"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35431"
                           xFract="0.95020834"
                           y3="4.24621"
                           yFract="0.94673275"
                           z3="8.92907"
                           zFract="0.3926894"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13498"
                           xFract="0.43974181"
                           y3="-0.2430"
                           yFract="-0.05417915"
                           z3="8.44369"
                           zFract="0.39236185"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.54432"
                           xFract="0.45702384"
                           y3="2.05467"
                           yFract="0.45810814"
                           z3="11.06072"
                           zFract="0.50784971"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03459"
                           xFract="0.94921402"
                           y3="1.95789"
                           yFract="0.43653013"
                           z3="8.76122"
                           zFract="0.39240516"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0656"
                           xFract="0.13841565"
                           y3="0.60863"
                           yFract="0.13569983"
                           z3="5.31044"
                           zFract="0.24629379"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34834"
                           xFract="0.13784709"
                           y3="2.84665"
                           yFract="0.63468759"
                           z3="5.54688"
                           zFract="0.25000274"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64517"
                           xFract="0.63735584"
                           y3="0.60652"
                           yFract="0.13522938"
                           z3="5.54976"
                           zFract="0.25013777"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93171"
                           xFract="0.63727427"
                           y3="2.84677"
                           yFract="0.63471434"
                           z3="5.70516"
                           zFract="0.25001103"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22026"
                           xFract="0.28740655"
                           y3="1.27707"
                           yFract="0.28473486"
                           z3="7.59088"
                           zFract="0.34936745"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50482"
                           xFract="0.28713543"
                           y3="3.51558"
                           yFract="0.78383187"
                           z3="7.75128"
                           zFract="0.34948507"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80094"
                           xFract="0.78655135"
                           y3="1.27505"
                           yFract="0.28428448"
                           z3="7.74708"
                           zFract="0.349289"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08211"
                           xFract="0.78595136"
                           y3="3.51062"
                           yFract="0.78272599"
                           z3="8.07201"
                           zFract="0.35717884"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.52497"
                           xFract="0.34057615"
                           y3="1.32875"
                           yFract="0.2962574"
                           z3="11.75147"
                           zFract="0.54457201"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35424"
                           xFract="0.95021368"
                           y3="4.24604"
                           yFract="0.94669485"
                           z3="8.92902"
                           zFract="0.39268753"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13481"
                           xFract="0.43970783"
                           y3="-0.24299"
                           yFract="-0.05417692"
                           z3="8.44337"
                           zFract="0.39234724"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.54475"
                           xFract="0.45708254"
                           y3="2.05489"
                           yFract="0.4581572"
                           z3="11.06106"
                           zFract="0.50786414"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03461"
                           xFract="0.94922677"
                           y3="1.95781"
                           yFract="0.43651229"
                           z3="8.76117"
                           zFract="0.39240288"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06528"
                           xFract="0.13835267"
                           y3="0.60864"
                           yFract="0.13570205"
                           z3="5.30991"
                           zFract="0.24626971"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34836"
                           xFract="0.13780542"
                           y3="2.84706"
                           yFract="0.634779"
                           z3="5.5468"
                           zFract="0.24999822"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64532"
                           xFract="0.63739373"
                           y3="0.60644"
                           yFract="0.13521154"
                           z3="5.54925"
                           zFract="0.25011343"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93137"
                           xFract="0.63720964"
                           y3="2.84676"
                           yFract="0.63471211"
                           z3="5.7050"
                           zFract="0.25000448"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22025"
                           xFract="0.28741572"
                           y3="1.27697"
                           yFract="0.28471256"
                           z3="7.59118"
                           zFract="0.34938179"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50468"
                           xFract="0.28712835"
                           y3="3.5154"
                           yFract="0.78379174"
                           z3="7.75092"
                           zFract="0.3494688"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80102"
                           xFract="0.78658236"
                           y3="1.27491"
                           yFract="0.28425326"
                           z3="7.74762"
                           zFract="0.34931447"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08178"
                           xFract="0.78587535"
                           y3="3.51073"
                           yFract="0.78275052"
                           z3="8.0720"
                           zFract="0.35717914"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.52589"
                           xFract="0.34068183"
                           y3="1.3294"
                           yFract="0.29640233"
                           z3="11.75196"
                           zFract="0.54459137"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35379"
                           xFract="0.9501278"
                           y3="4.24603"
                           yFract="0.94669262"
                           z3="8.9290"
                           zFract="0.39268791"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13495"
                           xFract="0.43971713"
                           y3="-0.24283"
                           yFract="-0.05414125"
                           z3="8.44311"
                           zFract="0.39233431"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.54515"
                           xFract="0.45714988"
                           y3="2.05498"
                           yFract="0.45817726"
                           z3="11.06128"
                           zFract="0.50787321"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03455"
                           xFract="0.94920628"
                           y3="1.95789"
                           yFract="0.43653013"
                           z3="8.76106"
                           zFract="0.39239773"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06431"
                           xFract="0.13816403"
                           y3="0.60865"
                           yFract="0.13570428"
                           z3="5.30834"
                           zFract="0.24619846"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34839"
                           xFract="0.13767461"
                           y3="2.84829"
                           yFract="0.63505324"
                           z3="5.54654"
                           zFract="0.24998382"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64578"
                           xFract="0.63750932"
                           y3="0.6062"
                           yFract="0.13515803"
                           z3="5.54772"
                           zFract="0.25004036"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93035"
                           xFract="0.63701578"
                           y3="2.84673"
                           yFract="0.63470543"
                           z3="5.70453"
                           zFract="0.24998532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2202"
                           xFract="0.28743938"
                           y3="1.27667"
                           yFract="0.28464567"
                           z3="7.59206"
                           zFract="0.34942393"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50427"
                           xFract="0.28710573"
                           y3="3.51489"
                           yFract="0.78367803"
                           z3="7.74984"
                           zFract="0.34941991"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80127"
                           xFract="0.78667734"
                           y3="1.27449"
                           yFract="0.28415962"
                           z3="7.74922"
                           zFract="0.34938989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0808"
                           xFract="0.78564812"
                           y3="3.51107"
                           yFract="0.78282632"
                           z3="8.07197"
                           zFract="0.35717998"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.52865"
                           xFract="0.34099884"
                           y3="1.33135"
                           yFract="0.2968371"
                           z3="11.75345"
                           zFract="0.5446504"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35245"
                           xFract="0.94987207"
                           y3="4.2460"
                           yFract="0.94668593"
                           z3="8.92895"
                           zFract="0.39268946"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13538"
                           xFract="0.43974695"
                           y3="-0.24235"
                           yFract="-0.05403423"
                           z3="8.44235"
                           zFract="0.39229643"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.54632"
                           xFract="0.45734609"
                           y3="2.05525"
                           yFract="0.45823746"
                           z3="11.06195"
                           zFract="0.50790097"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03434"
                           xFract="0.94913903"
                           y3="1.95813"
                           yFract="0.43658364"
                           z3="8.76072"
                           zFract="0.39238191"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06414"
                           xFract="0.13812117"
                           y3="0.60874"
                           yFract="0.13572435"
                           z3="5.30811"
                           zFract="0.24618796"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34836"
                           xFract="0.13765215"
                           y3="2.84844"
                           yFract="0.63508669"
                           z3="5.54651"
                           zFract="0.24998224"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64579"
                           xFract="0.63751125"
                           y3="0.6062"
                           yFract="0.13515803"
                           z3="5.54742"
                           zFract="0.25002619"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93019"
                           xFract="0.63698596"
                           y3="2.84672"
                           yFract="0.6347032"
                           z3="5.70446"
                           zFract="0.24998249"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22017"
                           xFract="0.28743802"
                           y3="1.27663"
                           yFract="0.28463675"
                           z3="7.59214"
                           zFract="0.34942785"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50415"
                           xFract="0.28709364"
                           y3="3.51479"
                           yFract="0.78365573"
                           z3="7.7496"
                           zFract="0.34940911"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80127"
                           xFract="0.78668623"
                           y3="1.27441"
                           yFract="0.28414178"
                           z3="7.7495"
                           zFract="0.34940322"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08065"
                           xFract="0.7856169"
                           y3="3.51109"
                           yFract="0.78283078"
                           z3="8.07193"
                           zFract="0.3571785"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.52899"
                           xFract="0.3410357"
                           y3="1.33161"
                           yFract="0.29689507"
                           z3="11.75396"
                           zFract="0.54467303"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35219"
                           xFract="0.94982291"
                           y3="4.24599"
                           yFract="0.9466837"
                           z3="8.92895"
                           zFract="0.39269023"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13542"
                           xFract="0.43974469"
                           y3="-0.24226"
                           yFract="-0.05401416"
                           z3="8.44226"
                           zFract="0.39229192"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.54687"
                           xFract="0.45742243"
                           y3="2.05552"
                           yFract="0.45829766"
                           z3="11.06183"
                           zFract="0.50789327"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.0343"
                           xFract="0.94912352"
                           y3="1.9582"
                           yFract="0.43659924"
                           z3="8.76069"
                           zFract="0.39238049"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06377"
                           xFract="0.13802965"
                           y3="0.60892"
                           yFract="0.13576448"
                           z3="5.30761"
                           zFract="0.24616515"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34828"
                           xFract="0.13759893"
                           y3="2.84878"
                           yFract="0.63516249"
                           z3="5.54645"
                           zFract="0.24997908"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6458"
                           xFract="0.6375154"
                           y3="0.60618"
                           yFract="0.13515357"
                           z3="5.54676"
                           zFract="0.24999507"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92983"
                           xFract="0.6369208"
                           y3="2.84668"
                           yFract="0.63469428"
                           z3="5.70429"
                           zFract="0.24997558"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2201"
                           xFract="0.28743559"
                           y3="1.27653"
                           yFract="0.28461446"
                           z3="7.59232"
                           zFract="0.34943671"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50387"
                           xFract="0.28706505"
                           y3="3.51456"
                           yFract="0.78360445"
                           z3="7.74906"
                           zFract="0.34938484"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80127"
                           xFract="0.78670511"
                           y3="1.27424"
                           yFract="0.28410388"
                           z3="7.7501"
                           zFract="0.3494318"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08033"
                           xFract="0.78555171"
                           y3="3.51112"
                           yFract="0.78283747"
                           z3="8.07183"
                           zFract="0.35717466"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.52975"
                           xFract="0.34111932"
                           y3="1.33218"
                           yFract="0.29702215"
                           z3="11.75509"
                           zFract="0.54472317"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35161"
                           xFract="0.949713"
                           y3="4.24597"
                           yFract="0.94667924"
                           z3="8.92896"
                           zFract="0.39269241"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13552"
                           xFract="0.43974181"
                           y3="-0.24206"
                           yFract="-0.05396957"
                           z3="8.44206"
                           zFract="0.39228187"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.54809"
                           xFract="0.45759166"
                           y3="2.05612"
                           yFract="0.45843144"
                           z3="11.06155"
                           zFract="0.50787555"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03419"
                           xFract="0.9490856"
                           y3="1.95835"
                           yFract="0.43663269"
                           z3="8.76063"
                           zFract="0.39237773"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06387"
                           xFract="0.13803565"
                           y3="0.60904"
                           yFract="0.13579124"
                           z3="5.30777"
                           zFract="0.24617221"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34822"
                           xFract="0.13760399"
                           y3="2.84863"
                           yFract="0.63512905"
                           z3="5.54648"
                           zFract="0.24998092"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64567"
                           xFract="0.63748027"
                           y3="0.60627"
                           yFract="0.13517364"
                           z3="5.54683"
                           zFract="0.2499986"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92991"
                           xFract="0.63693516"
                           y3="2.84669"
                           yFract="0.63469651"
                           z3="5.70434"
                           zFract="0.24997769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22009"
                           xFract="0.28742922"
                           y3="1.27657"
                           yFract="0.28462338"
                           z3="7.59216"
                           zFract="0.34942913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50384"
                           xFract="0.2870537"
                           y3="3.51461"
                           yFract="0.7836156"
                           z3="7.74908"
                           zFract="0.34938579"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80121"
                           xFract="0.78669129"
                           y3="1.27426"
                           yFract="0.28410834"
                           z3="7.74997"
                           zFract="0.34942581"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08042"
                           xFract="0.78557466"
                           y3="3.51107"
                           yFract="0.78282632"
                           z3="8.07176"
                           zFract="0.35717118"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.52951"
                           xFract="0.34109181"
                           y3="1.33201"
                           yFract="0.29698425"
                           z3="11.75517"
                           zFract="0.54472792"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35166"
                           xFract="0.94972378"
                           y3="4.24596"
                           yFract="0.94667701"
                           z3="8.92898"
                           zFract="0.39269323"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13545"
                           xFract="0.43972938"
                           y3="-0.24207"
                           yFract="-0.0539718"
                           z3="8.44214"
                           zFract="0.39228586"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.54819"
                           xFract="0.45760543"
                           y3="2.05617"
                           yFract="0.45844258"
                           z3="11.06146"
                           zFract="0.50787093"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03421"
                           xFract="0.94908613"
                           y3="1.95838"
                           yFract="0.43663938"
                           z3="8.76069"
                           zFract="0.39238045"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06392"
                           xFract="0.13803755"
                           y3="0.60911"
                           yFract="0.13580685"
                           z3="5.30786"
                           zFract="0.24617619"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34818"
                           xFract="0.13760625"
                           y3="2.84854"
                           yFract="0.63510898"
                           z3="5.5465"
                           zFract="0.24998213"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64559"
                           xFract="0.63745926"
                           y3="0.60632"
                           yFract="0.13518479"
                           z3="5.54687"
                           zFract="0.25000063"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92996"
                           xFract="0.63694371"
                           y3="2.8467"
                           yFract="0.63469874"
                           z3="5.70437"
                           zFract="0.24997895"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22008"
                           xFract="0.28742395"
                           y3="1.2766"
                           yFract="0.28463007"
                           z3="7.59206"
                           zFract="0.34942439"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50383"
                           xFract="0.28704843"
                           y3="3.51464"
                           yFract="0.78362229"
                           z3="7.74909"
                           zFract="0.34938624"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80117"
                           xFract="0.78668133"
                           y3="1.27428"
                           yFract="0.2841128"
                           z3="7.74989"
                           zFract="0.34942212"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08048"
                           xFract="0.78558959"
                           y3="3.51104"
                           yFract="0.78281963"
                           z3="8.07171"
                           zFract="0.3571687"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.52937"
                           xFract="0.34107585"
                           y3="1.33191"
                           yFract="0.29696195"
                           z3="11.75522"
                           zFract="0.54473084"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35169"
                           xFract="0.94972958"
                           y3="4.24596"
                           yFract="0.94667701"
                           z3="8.92899"
                           zFract="0.39269361"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1354"
                           xFract="0.43972083"
                           y3="-0.24208"
                           yFract="-0.05397403"
                           z3="8.44218"
                           zFract="0.39228791"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.54824"
                           xFract="0.45761177"
                           y3="2.0562"
                           yFract="0.45844927"
                           z3="11.06141"
                           zFract="0.50786838"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03422"
                           xFract="0.94908584"
                           y3="1.9584"
                           yFract="0.43664384"
                           z3="8.76073"
                           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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06401"
                           xFract="0.13803718"
                           y3="0.60927"
                           yFract="0.13584252"
                           z3="5.30805"
                           zFract="0.24618462"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34806"
                           xFract="0.13760415"
                           y3="2.84835"
                           yFract="0.63506662"
                           z3="5.54653"
                           zFract="0.2499842"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6454"
                           xFract="0.63741031"
                           y3="0.60643"
                           yFract="0.13520931"
                           z3="5.54693"
                           zFract="0.25000383"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93003"
                           xFract="0.63695725"
                           y3="2.8467"
                           yFract="0.63469874"
                           z3="5.70443"
                           zFract="0.24998157"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22004"
                           xFract="0.28741178"
                           y3="1.27664"
                           yFract="0.28463898"
                           z3="7.59185"
                           zFract="0.34941454"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50377"
                           xFract="0.28703128"
                           y3="3.51469"
                           yFract="0.78363344"
                           z3="7.74908"
                           zFract="0.34938586"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80107"
                           xFract="0.78665978"
                           y3="1.2743"
                           yFract="0.28411726"
                           z3="7.74976"
                           zFract="0.34941624"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08056"
                           xFract="0.78561394"
                           y3="3.51096"
                           yFract="0.7828018"
                           z3="8.0716"
                           zFract="0.35716341"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.52948"
                           xFract="0.34108601"
                           y3="1.33201"
                           yFract="0.29698425"
                           z3="11.75525"
                           zFract="0.54473177"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35171"
                           xFract="0.94973567"
                           y3="4.24594"
                           yFract="0.94667255"
                           z3="8.92902"
                           zFract="0.392695"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13529"
                           xFract="0.43970067"
                           y3="-0.24209"
                           yFract="-0.05397626"
                           z3="8.44228"
                           zFract="0.39229296"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.5483"
                           xFract="0.45762448"
                           y3="2.05619"
                           yFract="0.45844704"
                           z3="11.06135"
                           zFract="0.5078654"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03422"
                           xFract="0.9490814"
                           y3="1.95844"
                           yFract="0.43665275"
                           z3="8.76082"
                           zFract="0.39238645"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06426"
                           xFract="0.13803553"
                           y3="0.60972"
                           yFract="0.13594285"
                           z3="5.30861"
                           zFract="0.24620955"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34773"
                           xFract="0.13760032"
                           y3="2.84781"
                           yFract="0.63494622"
                           z3="5.54664"
                           zFract="0.24999124"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64484"
                           xFract="0.63726983"
                           y3="0.60672"
                           yFract="0.13527397"
                           z3="5.5471"
                           zFract="0.25001297"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93024"
                           xFract="0.63699674"
                           y3="2.84671"
                           yFract="0.63470097"
                           z3="5.70459"
                           zFract="0.2499885"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21993"
                           xFract="0.28737829"
                           y3="1.27675"
                           yFract="0.28466351"
                           z3="7.59125"
                           zFract="0.34938638"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50358"
                           xFract="0.28697789"
                           y3="3.51484"
                           yFract="0.78366688"
                           z3="7.74907"
                           zFract="0.34938568"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80078"
                           xFract="0.78659705"
                           y3="1.27436"
                           yFract="0.28413064"
                           z3="7.74937"
                           zFract="0.34939859"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0808"
                           xFract="0.78568588"
                           y3="3.51073"
                           yFract="0.78275052"
                           z3="8.07129"
                           zFract="0.35714849"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="2.52982"
                           xFract="0.34112175"
                           y3="1.33228"
                           yFract="0.29704445"
                           z3="11.75533"
                           zFract="0.54473411"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35178"
                           xFract="0.94975475"
                           y3="4.24589"
                           yFract="0.9466614"
                           z3="8.92911"
                           zFract="0.39269913"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13497"
                           xFract="0.43964325"
                           y3="-0.24213"
                           yFract="-0.05398518"
                           z3="8.44254"
                           zFract="0.39230621"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.54847"
                           xFract="0.45765957"
                           y3="2.05617"
                           yFract="0.45844258"
                           z3="11.06121"
                           zFract="0.50785834"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03421"
                           xFract="0.94906503"
                           y3="1.95857"
                           yFract="0.43668174"
                           z3="8.76108"
                           zFract="0.39239852"/>
                  </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="H4BrCu16">
                     <atomArray count="4 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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">-36.55504927</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-36.52285190</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-36.54431681</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1809</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1347323E-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="1.06426"
                        xFract="0.13803553"
                        y3="0.60972"
                        yFract="0.13594285"
                        z3="5.30861"
                        zFract="0.24620955"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34773"
                        xFract="0.13760032"
                        y3="2.84781"
                        yFract="0.63494622"
                        z3="5.54664"
                        zFract="0.24999124"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64484"
                        xFract="0.63726983"
                        y3="0.60672"
                        yFract="0.13527397"
                        z3="5.5471"
                        zFract="0.25001297"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93024"
                        xFract="0.63699674"
                        y3="2.84671"
                        yFract="0.63470097"
                        z3="5.70459"
                        zFract="0.2499885"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21993"
                        xFract="0.28737829"
                        y3="1.27675"
                        yFract="0.28466351"
                        z3="7.59125"
                        zFract="0.34938638"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50358"
                        xFract="0.28697789"
                        y3="3.51484"
                        yFract="0.78366688"
                        z3="7.74907"
                        zFract="0.34938568"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80078"
                        xFract="0.78659705"
                        y3="1.27436"
                        yFract="0.28413064"
                        z3="7.74937"
                        zFract="0.34939859"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.0808"
                        xFract="0.78568588"
                        y3="3.51073"
                        yFract="0.78275052"
                        z3="8.07129"
                        zFract="0.35714849"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="2.52982"
                        xFract="0.34112175"
                        y3="1.33228"
                        yFract="0.29704445"
                        z3="11.75533"
                        zFract="0.54473411"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.35178"
                        xFract="0.94975475"
                        y3="4.24589"
                        yFract="0.9466614"
                        z3="8.92911"
                        zFract="0.39269913"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.13497"
                        xFract="0.43964325"
                        y3="-0.24213"
                        yFract="-0.05398518"
                        z3="8.44254"
                        zFract="0.39230621"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.54847"
                        xFract="0.45765957"
                        y3="2.05617"
                        yFract="0.45844258"
                        z3="11.06121"
                        zFract="0.50785834"/>
                  <atom elementType="H"
                        id="a21"
                        x3="6.03421"
                        xFract="0.94906503"
                        y3="1.95857"
                        yFract="0.43668174"
                        z3="8.76108"
                        zFract="0.39239852"/>
               </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="H4BrCu16">
                  <atomArray count="4 1 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1096.6400000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
