<?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">2025-08-20T10:32:24.000</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="1.0557382"
                        xFract="0.13681567"
                        y3="0.60586943"
                        yFract="0.13508433"
                        z3="5.42670895"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3556698"
                        xFract="0.13922035"
                        y3="2.84704438"
                        yFract="0.63477552"
                        z3="5.50617278"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64646273"
                        xFract="0.63619935"
                        y3="0.61918333"
                        yFract="0.13805279"
                        z3="5.50696462"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92476686"
                        xFract="0.63601379"
                        y3="2.84603317"
                        yFract="0.63455006"
                        z3="5.66340896"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20364069"
                        xFract="0.28471319"
                        y3="1.27239123"
                        yFract="0.28369168"
                        z3="7.57806234"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50802465"
                        xFract="0.28455235"
                        y3="3.54441636"
                        yFract="0.79026121"
                        z3="7.73758182"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82304921"
                        xFract="0.79131078"
                        y3="1.27068235"
                        yFract="0.28331067"
                        z3="7.73866248"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10163214"
                        xFract="0.78778786"
                        y3="3.52806697"
                        yFract="0.78661596"
                        z3="7.76527177"
                        zFract="0.34263079"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.10962543"
                        xFract="0.10486228"
                        y3="2.72810694"
                        yFract="0.60825729"
                        z3="8.96555167"
                        zFract="0.4120785"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.80962543"
                        xFract="0.12008384"
                        y3="0.32810694"
                        yFract="0.07315455"
                        z3="8.96555167"
                        zFract="0.41983793"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.50962546"
                        xFract="0.64207232"
                        y3="0.32810694"
                        yFract="0.07315455"
                        z3="8.96555151"
                        zFract="0.41204704"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.80962544"
                        xFract="0.63795698"
                        y3="2.62810693"
                        yFract="0.58596134"
                        z3="8.9655517"
                        zFract="0.40445463"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="H4Cu16">
                  <atomArray count="4 16" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</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="1.05573819"
                        xFract="0.13681567"
                        y3="0.60586941"
                        yFract="0.13508433"
                        z3="5.42670886"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35566976"
                        xFract="0.13922035"
                        y3="2.84704436"
                        yFract="0.63477551"
                        z3="5.50617282"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64646275"
                        xFract="0.63619935"
                        y3="0.61918334"
                        yFract="0.13805279"
                        z3="5.50696456"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9247669"
                        xFract="0.63601379"
                        y3="2.84603318"
                        yFract="0.63455006"
                        z3="5.66340888"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.2036407"
                        xFract="0.28471319"
                        y3="1.27239121"
                        yFract="0.28369168"
                        z3="7.57806226"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50802467"
                        xFract="0.28455235"
                        y3="3.54441636"
                        yFract="0.79026121"
                        z3="7.73758175"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82304922"
                        xFract="0.79131078"
                        y3="1.27068237"
                        yFract="0.28331067"
                        z3="7.73866246"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10163211"
                        xFract="0.78778786"
                        y3="3.52806696"
                        yFract="0.78661596"
                        z3="7.76527171"
                        zFract="0.34263079"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.10962544"
                        xFract="0.10486228"
                        y3="2.72810694"
                        yFract="0.60825729"
                        z3="8.96555159"
                        zFract="0.4120785"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.80962545"
                        xFract="0.12008384"
                        y3="0.32810694"
                        yFract="0.07315455"
                        z3="8.96555161"
                        zFract="0.41983793"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.50962544"
                        xFract="0.64207232"
                        y3="0.32810694"
                        yFract="0.07315455"
                        z3="8.96555159"
                        zFract="0.41204704"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.80962545"
                        xFract="0.63795698"
                        y3="2.62810694"
                        yFract="0.58596134"
                        z3="8.96555159"
                        zFract="0.40445463"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="H4Cu16">
                  <atomArray count="4 16" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</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">180.0000</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="2">PAW_PBE Cu 05Jan2001|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Cu H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 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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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
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                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
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                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
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                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
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                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05574"
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                           y3="0.60587"
                           yFract="0.13508446"
                           z3="5.42671"
                           zFract="0.25180893"/>
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                           id="a10"
                           x3="2.35567"
                           xFract="0.13922088"
                           y3="2.84704"
                           yFract="0.63477454"
                           z3="5.50617"
                           zFract="0.24806148"/>
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                           id="a11"
                           x3="3.64646"
                           xFract="0.63619919"
                           y3="0.61918"
                           yFract="0.13805205"
                           z3="5.50696"
                           zFract="0.24809491"/>
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                           id="a12"
                           x3="4.92477"
                           xFract="0.63601475"
                           y3="2.84603"
                           yFract="0.63454935"
                           z3="5.66341"
                           zFract="0.2480638"/>
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                           id="a13"
                           x3="2.20364"
                           xFract="0.28471319"
                           y3="1.27239"
                           yFract="0.28369141"
                           z3="7.57806"
                           zFract="0.34881876"/>
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                           id="a14"
                           x3="3.50802"
                           xFract="0.28455105"
                           y3="3.54442"
                           yFract="0.79026202"
                           z3="7.73758"
                           zFract="0.34878172"/>
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                           id="a15"
                           x3="4.82305"
                           xFract="0.79131119"
                           y3="1.27068"
                           yFract="0.28331015"
                           z3="7.73866"
                           zFract="0.3488355"/>
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                           id="a16"
                           x3="6.10163"
                           xFract="0.78778711"
                           y3="3.52807"
                           yFract="0.78661663"
                           z3="7.76527"
                           zFract="0.34263071"/>
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                           id="a17"
                           x3="2.10963"
                           xFract="0.10486282"
                           y3="2.72811"
                           yFract="0.60825797"
                           z3="8.96555"
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                           id="a18"
                           x3="0.80963"
                           xFract="0.12008438"
                           y3="0.32811"
                           yFract="0.07315523"
                           z3="8.96555"
                           zFract="0.41983783"/>
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                           id="a19"
                           x3="3.50963"
                           xFract="0.64207286"
                           y3="0.32811"
                           yFract="0.07315523"
                           z3="8.96555"
                           zFract="0.41204695"/>
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                           id="a20"
                           x3="4.80963"
                           xFract="0.63795752"
                           y3="2.62811"
                           yFract="0.58596203"
                           z3="8.96555"
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                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05599"
                           xFract="0.13689427"
                           y3="0.6056"
                           yFract="0.13502426"
                           z3="5.42659"
                           zFract="0.25180301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35586"
                           xFract="0.1392987"
                           y3="2.84667"
                           yFract="0.63469205"
                           z3="5.50931"
                           zFract="0.24820959"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64663"
                           xFract="0.63625538"
                           y3="0.61897"
                           yFract="0.13800523"
                           z3="5.50935"
                           zFract="0.24820745"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92477"
                           xFract="0.63605917"
                           y3="2.84563"
                           yFract="0.63446017"
                           z3="5.66463"
                           zFract="0.24812199"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21018"
                           xFract="0.28603532"
                           y3="1.27187"
                           yFract="0.28357547"
                           z3="7.57605"
                           zFract="0.34870599"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51687"
                           xFract="0.28704611"
                           y3="3.53736"
                           yFract="0.78868793"
                           z3="7.72985"
                           zFract="0.34840351"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81525"
                           xFract="0.78903357"
                           y3="1.27761"
                           yFract="0.28485525"
                           z3="7.74109"
                           zFract="0.34896101"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09688"
                           xFract="0.78697208"
                           y3="3.52714"
                           yFract="0.78640928"
                           z3="7.77379"
                           zFract="0.34304768"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.10137"
                           xFract="0.10403114"
                           y3="2.72122"
                           yFract="0.60672178"
                           z3="8.96119"
                           zFract="0.41190817"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.81304"
                           xFract="0.12069477"
                           y3="0.32855"
                           yFract="0.07325334"
                           z3="8.97038"
                           zFract="0.42005499"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.51073"
                           xFract="0.64092612"
                           y3="0.34035"
                           yFract="0.07588426"
                           z3="8.94001"
                           zFract="0.41081913"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80946"
                           xFract="0.63791688"
                           y3="2.62818"
                           yFract="0.58597763"
                           z3="8.95999"
                           zFract="0.40419275"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05674"
                           xFract="0.13712923"
                           y3="0.60479"
                           yFract="0.13484366"
                           z3="5.42625"
                           zFract="0.25178616"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35642"
                           xFract="0.13953247"
                           y3="2.84554"
                           yFract="0.6344401"
                           z3="5.51871"
                           zFract="0.24865307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64714"
                           xFract="0.63642506"
                           y3="0.61833"
                           yFract="0.13786253"
                           z3="5.5165"
                           zFract="0.24854417"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92477"
                           xFract="0.63619467"
                           y3="2.84441"
                           yFract="0.63418816"
                           z3="5.6683"
                           zFract="0.24829706"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22979"
                           xFract="0.28999865"
                           y3="1.27032"
                           yFract="0.28322988"
                           z3="7.57001"
                           zFract="0.34836721"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54342"
                           xFract="0.29453129"
                           y3="3.51618"
                           yFract="0.78396565"
                           z3="7.70665"
                           zFract="0.3472684"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79187"
                           xFract="0.78220455"
                           y3="1.2984"
                           yFract="0.28949058"
                           z3="7.74839"
                           zFract="0.34933795"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08262"
                           xFract="0.78452285"
                           y3="3.52437"
                           yFract="0.78579168"
                           z3="7.79935"
                           zFract="0.3442986"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.07659"
                           xFract="0.10153722"
                           y3="2.70054"
                           yFract="0.60211098"
                           z3="8.94811"
                           zFract="0.4113975"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8233"
                           xFract="0.12252839"
                           y3="0.3299"
                           yFract="0.07355433"
                           z3="8.98486"
                           zFract="0.42070586"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.51405"
                           xFract="0.63748754"
                           y3="0.37709"
                           yFract="0.08407579"
                           z3="8.86337"
                           zFract="0.40713465"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80895"
                           xFract="0.63779163"
                           y3="2.62842"
                           yFract="0.58603114"
                           z3="8.94329"
                           zFract="0.40340643"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05824"
                           xFract="0.13760026"
                           y3="0.60316"
                           yFract="0.13448024"
                           z3="5.42555"
                           zFract="0.25175155"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35754"
                           xFract="0.13999888"
                           y3="2.84329"
                           yFract="0.63393845"
                           z3="5.53752"
                           zFract="0.24954048"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64815"
                           xFract="0.63676359"
                           y3="0.61704"
                           yFract="0.13757491"
                           z3="5.5308"
                           zFract="0.24921765"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92478"
                           xFract="0.6364687"
                           y3="2.84196"
                           yFract="0.63364191"
                           z3="5.67564"
                           zFract="0.2486472"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26902"
                           xFract="0.29792724"
                           y3="1.26722"
                           yFract="0.28253871"
                           z3="7.55793"
                           zFract="0.34768962"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59651"
                           xFract="0.30949862"
                           y3="3.47383"
                           yFract="0.77452331"
                           z3="7.66025"
                           zFract="0.3449982"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74509"
                           xFract="0.76854376"
                           y3="1.33997"
                           yFract="0.29875901"
                           z3="7.76297"
                           zFract="0.35009094"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05411"
                           xFract="0.77962744"
                           y3="3.51882"
                           yFract="0.78455426"
                           z3="7.85047"
                           zFract="0.34680042"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.02703"
                           xFract="0.09654825"
                           y3="2.65919"
                           yFract="0.59289161"
                           z3="8.92194"
                           zFract="0.41037566"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8438"
                           xFract="0.12619288"
                           y3="0.33259"
                           yFract="0.07415409"
                           z3="9.01382"
                           zFract="0.42200766"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.52067"
                           xFract="0.63060764"
                           y3="0.45056"
                           yFract="0.10045662"
                           z3="8.7101"
                           zFract="0.39976623"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80793"
                           xFract="0.63754334"
                           y3="2.62888"
                           yFract="0.5861337"
                           z3="8.9099"
                           zFract="0.40183428"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05689"
                           xFract="0.1370927"
                           y3="0.60538"
                           yFract="0.13497521"
                           z3="5.41914"
                           zFract="0.25144951"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35463"
                           xFract="0.13935744"
                           y3="2.8440"
                           yFract="0.63409675"
                           z3="5.53598"
                           zFract="0.24947508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64966"
                           xFract="0.63745312"
                           y3="0.61346"
                           yFract="0.13677672"
                           z3="5.52929"
                           zFract="0.24914808"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93035"
                           xFract="0.63765106"
                           y3="2.84101"
                           yFract="0.6334301"
                           z3="5.66864"
                           zFract="0.24830267"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27334"
                           xFract="0.2973486"
                           y3="1.27995"
                           yFract="0.28537698"
                           z3="7.58241"
                           zFract="0.34881012"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58626"
                           xFract="0.30857986"
                           y3="3.46426"
                           yFract="0.77238959"
                           z3="7.6729"
                           zFract="0.3456402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73861"
                           xFract="0.76781409"
                           y3="1.33526"
                           yFract="0.29770887"
                           z3="7.77824"
                           zFract="0.35083748"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06661"
                           xFract="0.78298586"
                           y3="3.51034"
                           yFract="0.78266356"
                           z3="7.90309"
                           zFract="0.34925953"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.01943"
                           xFract="0.09634617"
                           y3="2.64778"
                           yFract="0.59034764"
                           z3="8.87818"
                           zFract="0.40835338"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.85277"
                           xFract="0.12749612"
                           y3="0.33647"
                           yFract="0.07501917"
                           z3="9.01529"
                           zFract="0.42204461"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.52031"
                           xFract="0.62840009"
                           y3="0.46981"
                           yFract="0.10474859"
                           z3="8.6517"
                           zFract="0.39698158"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80509"
                           xFract="0.6363368"
                           y3="2.6348"
                           yFract="0.58745362"
                           z3="8.88123"
                           zFract="0.40048081"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05383"
                           xFract="0.1359447"
                           y3="0.61039"
                           yFract="0.13609223"
                           z3="5.40466"
                           zFract="0.25076725"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34804"
                           xFract="0.13790459"
                           y3="2.84561"
                           yFract="0.63445571"
                           z3="5.5325"
                           zFract="0.24932733"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65307"
                           xFract="0.63901198"
                           y3="0.60536"
                           yFract="0.13497075"
                           z3="5.52588"
                           zFract="0.24899098"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94292"
                           xFract="0.64031888"
                           y3="2.83887"
                           yFract="0.63295296"
                           z3="5.65283"
                           zFract="0.24752454"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28308"
                           xFract="0.2960397"
                           y3="1.30869"
                           yFract="0.29178484"
                           z3="7.63772"
                           zFract="0.35134186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56312"
                           xFract="0.30650628"
                           y3="3.44265"
                           yFract="0.76757144"
                           z3="7.70146"
                           zFract="0.34708965"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72397"
                           xFract="0.76616323"
                           y3="1.32464"
                           yFract="0.29534104"
                           z3="7.81272"
                           zFract="0.35252318"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09484"
                           xFract="0.79057371"
                           y3="3.49116"
                           yFract="0.7783872"
                           z3="8.02195"
                           zFract="0.3548143"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.00225"
                           xFract="0.09588685"
                           y3="2.62201"
                           yFract="0.58460197"
                           z3="8.77934"
                           zFract="0.40378572"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87303"
                           xFract="0.13044006"
                           y3="0.34523"
                           yFract="0.0769723"
                           z3="9.0186"
                           zFract="0.42212759"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.51949"
                           xFract="0.62341147"
                           y3="0.5133"
                           yFract="0.1144451"
                           z3="8.5198"
                           zFract="0.39069228"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79869"
                           xFract="0.63361459"
                           y3="2.64817"
                           yFract="0.59043459"
                           z3="8.8165"
                           zFract="0.39742495"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05482"
                           xFract="0.13614053"
                           y3="0.61035"
                           yFract="0.13608332"
                           z3="5.40824"
                           zFract="0.25093325"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34628"
                           xFract="0.13746549"
                           y3="2.8465"
                           yFract="0.63465415"
                           z3="5.53056"
                           zFract="0.24923945"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6510"
                           xFract="0.63903049"
                           y3="0.60159"
                           yFract="0.13413019"
                           z3="5.52922"
                           zFract="0.24916073"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94569"
                           xFract="0.64058674"
                           y3="2.84128"
                           yFract="0.6334903"
                           z3="5.65655"
                           zFract="0.24768792"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2602"
                           xFract="0.29126204"
                           y3="1.31188"
                           yFract="0.29249608"
                           z3="7.64056"
                           zFract="0.35153646"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54624"
                           xFract="0.30130374"
                           y3="3.46011"
                           yFract="0.77146431"
                           z3="7.7171"
                           zFract="0.34784662"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76165"
                           xFract="0.77523375"
                           y3="1.30856"
                           yFract="0.29175585"
                           z3="7.79632"
                           zFract="0.35166806"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10791"
                           xFract="0.79433554"
                           y3="3.48004"
                           yFract="0.77590789"
                           z3="8.04077"
                           zFract="0.35568251"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.01105"
                           xFract="0.09738379"
                           y3="2.62385"
                           yFract="0.58501222"
                           z3="8.74799"
                           zFract="0.40227912"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87447"
                           xFract="0.13069846"
                           y3="0.34541"
                           yFract="0.07701243"
                           z3="9.00636"
                           zFract="0.42154602"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.5070"
                           xFract="0.62181199"
                           y3="0.50596"
                           yFract="0.11280858"
                           z3="8.52363"
                           zFract="0.39092116"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79068"
                           xFract="0.63047784"
                           y3="2.66247"
                           yFract="0.59362291"
                           z3="8.80762"
                           zFract="0.39700549"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05777"
                           xFract="0.1367264"
                           y3="0.61021"
                           yFract="0.1360521"
                           z3="5.41898"
                           zFract="0.25143136"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3410"
                           xFract="0.13614706"
                           y3="2.84918"
                           yFract="0.63525168"
                           z3="5.52475"
                           zFract="0.24897627"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6448"
                           xFract="0.63908574"
                           y3="0.5903"
                           yFract="0.13161298"
                           z3="5.53923"
                           zFract="0.24966945"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95399"
                           xFract="0.64138839"
                           y3="2.84851"
                           yFract="0.63510229"
                           z3="5.66773"
                           zFract="0.24817902"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19154"
                           xFract="0.27692298"
                           y3="1.32147"
                           yFract="0.29463426"
                           z3="7.64907"
                           zFract="0.3521198"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49561"
                           xFract="0.28569805"
                           y3="3.51249"
                           yFract="0.78314293"
                           z3="7.76403"
                           zFract="0.35011796"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8747"
                           xFract="0.80244391"
                           y3="1.26035"
                           yFract="0.28100697"
                           z3="7.74713"
                           zFract="0.34910308"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14714"
                           xFract="0.80562487"
                           y3="3.44668"
                           yFract="0.76846996"
                           z3="8.09723"
                           zFract="0.3582871"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.03746"
                           xFract="0.10187655"
                           y3="2.62937"
                           yFract="0.58624295"
                           z3="8.65394"
                           zFract="0.39775927"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8788"
                           xFract="0.13147672"
                           y3="0.34594"
                           yFract="0.0771306"
                           z3="8.96966"
                           zFract="0.41980225"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.46953"
                           xFract="0.61701131"
                           y3="0.48396"
                           yFract="0.10790347"
                           z3="8.53514"
                           zFract="0.39160872"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76663"
                           xFract="0.62106592"
                           y3="2.70535"
                           yFract="0.60318342"
                           z3="8.78097"
                           zFract="0.39574674"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05726"
                           xFract="0.13662558"
                           y3="0.61023"
                           yFract="0.13605656"
                           z3="5.41711"
                           zFract="0.25134463"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34192"
                           xFract="0.13637713"
                           y3="2.84871"
                           yFract="0.63514689"
                           z3="5.52576"
                           zFract="0.24902202"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64589"
                           xFract="0.63907768"
                           y3="0.59227"
                           yFract="0.13205221"
                           z3="5.53748"
                           zFract="0.2495805"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95254"
                           xFract="0.64124911"
                           y3="2.84724"
                           yFract="0.63481914"
                           z3="5.66578"
                           zFract="0.24809339"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20354"
                           xFract="0.27942951"
                           y3="1.31979"
                           yFract="0.29425969"
                           z3="7.64758"
                           zFract="0.35201773"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50445"
                           xFract="0.2884233"
                           y3="3.50334"
                           yFract="0.78110285"
                           z3="7.75583"
                           zFract="0.34972111"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85495"
                           xFract="0.79769052"
                           y3="1.26877"
                           yFract="0.28288429"
                           z3="7.75572"
                           zFract="0.34955102"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14029"
                           xFract="0.80365418"
                           y3="3.4525"
                           yFract="0.76976759"
                           z3="8.08737"
                           zFract="0.35783225"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.03285"
                           xFract="0.10109303"
                           y3="2.6284"
                           yFract="0.58602668"
                           z3="8.67037"
                           zFract="0.39854886"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87804"
                           xFract="0.13133978"
                           y3="0.34585"
                           yFract="0.07711053"
                           z3="8.97607"
                           zFract="0.42010682"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.47608"
                           xFract="0.61785003"
                           y3="0.48781"
                           yFract="0.10876186"
                           z3="8.53313"
                           zFract="0.39148862"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77083"
                           xFract="0.62270976"
                           y3="2.69786"
                           yFract="0.60151345"
                           z3="8.78563"
                           zFract="0.39596685"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.05855"
                           xFract="0.13695494"
                           y3="0.60951"
                           yFract="0.13589603"
                           z3="5.4161"
                           zFract="0.25129449"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34172"
                           xFract="0.13629404"
                           y3="2.84911"
                           yFract="0.63523607"
                           z3="5.52522"
                           zFract="0.24899647"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64465"
                           xFract="0.63899899"
                           y3="0.59082"
                           yFract="0.13172892"
                           z3="5.53973"
                           zFract="0.24969258"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95295"
                           xFract="0.64117178"
                           y3="2.84865"
                           yFract="0.63513351"
                           z3="5.66889"
                           zFract="0.24823649"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19275"
                           xFract="0.27810649"
                           y3="1.31292"
                           yFract="0.29272795"
                           z3="7.65387"
                           zFract="0.35235691"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49879"
                           xFract="0.28606739"
                           y3="3.5147"
                           yFract="0.78363567"
                           z3="7.77263"
                           zFract="0.35051058"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87112"
                           xFract="0.80189396"
                           y3="1.25907"
                           yFract="0.28072159"
                           z3="7.75544"
                           zFract="0.34950736"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14123"
                           xFract="0.80389033"
                           y3="3.45201"
                           yFract="0.76965834"
                           z3="8.09374"
                           zFract="0.3581307"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.04142"
                           xFract="0.10256217"
                           y3="2.63009"
                           yFract="0.58640349"
                           z3="8.65578"
                           zFract="0.3978334"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87941"
                           xFract="0.13153911"
                           y3="0.34644"
                           yFract="0.07724208"
                           z3="8.95661"
                           zFract="0.41918435"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.4706"
                           xFract="0.61701493"
                           y3="0.48579"
                           yFract="0.10831148"
                           z3="8.53297"
                           zFract="0.39150026"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76563"
                           xFract="0.62093923"
                           y3="2.70475"
                           yFract="0.60304964"
                           z3="8.77775"
                           zFract="0.3955988"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06241"
                           xFract="0.13794109"
                           y3="0.60735"
                           yFract="0.13541444"
                           z3="5.41306"
                           zFract="0.25114362"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3411"
                           xFract="0.13603868"
                           y3="2.85033"
                           yFract="0.63550808"
                           z3="5.5236"
                           zFract="0.24891984"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64095"
                           xFract="0.63876901"
                           y3="0.58645"
                           yFract="0.13075458"
                           z3="5.54649"
                           zFract="0.25002929"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95417"
                           xFract="0.64093785"
                           y3="2.85288"
                           yFract="0.63607663"
                           z3="5.67821"
                           zFract="0.24866533"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16041"
                           xFract="0.27414544"
                           y3="1.29229"
                           yFract="0.2881283"
                           z3="7.67273"
                           zFract="0.35337392"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48179"
                           xFract="0.27899579"
                           y3="3.54878"
                           yFract="0.79123413"
                           z3="7.82302"
                           zFract="0.35287859"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9196"
                           xFract="0.81449846"
                           y3="1.22997"
                           yFract="0.27423347"
                           z3="7.75459"
                           zFract="0.34937599"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14407"
                           xFract="0.80460598"
                           y3="3.45051"
                           yFract="0.7693239"
                           z3="8.11285"
                           zFract="0.35902603"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.06713"
                           xFract="0.10697179"
                           y3="2.63514"
                           yFract="0.58752943"
                           z3="8.6120"
                           zFract="0.39568657"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.88353"
                           xFract="0.13213794"
                           y3="0.34822"
                           yFract="0.07763895"
                           z3="8.89822"
                           zFract="0.41641643"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.45417"
                           xFract="0.61450824"
                           y3="0.47976"
                           yFract="0.10696704"
                           z3="8.53249"
                           zFract="0.39153511"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75003"
                           xFract="0.61562653"
                           y3="2.72543"
                           yFract="0.60766044"
                           z3="8.7541"
                           zFract="0.39449419"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.07013"
                           xFract="0.13991227"
                           y3="0.60304"
                           yFract="0.13445348"
                           z3="5.4070"
                           zFract="0.25084282"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33987"
                           xFract="0.135531"
                           y3="2.85276"
                           yFract="0.63604987"
                           z3="5.52036"
                           zFract="0.24876657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63355"
                           xFract="0.63830684"
                           y3="0.57773"
                           yFract="0.12881038"
                           z3="5.5600"
                           zFract="0.2507022"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95662"
                           xFract="0.64047303"
                           y3="2.86133"
                           yFract="0.63796063"
                           z3="5.69686"
                           zFract="0.24952349"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09572"
                           xFract="0.26622252"
                           y3="1.25102"
                           yFract="0.27892676"
                           z3="7.71045"
                           zFract="0.35540799"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4478"
                           xFract="0.26485454"
                           y3="3.61694"
                           yFract="0.80643104"
                           z3="7.92381"
                           zFract="0.35761504"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.01657"
                           xFract="0.8397094"
                           y3="1.17177"
                           yFract="0.26125722"
                           z3="7.7529"
                           zFract="0.3491137"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14976"
                           xFract="0.80603699"
                           y3="3.44753"
                           yFract="0.76865948"
                           z3="8.15107"
                           zFract="0.36081665"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.11855"
                           xFract="0.11578882"
                           y3="2.64526"
                           yFract="0.58978578"
                           z3="8.52444"
                           zFract="0.39139288"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.89176"
                           xFract="0.13333366"
                           y3="0.35178"
                           yFract="0.07843268"
                           z3="8.78144"
                           zFract="0.4108806"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.4213"
                           xFract="0.60949515"
                           y3="0.46768"
                           yFract="0.10427369"
                           z3="8.53154"
                           zFract="0.39160534"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71883"
                           xFract="0.60500002"
                           y3="2.7668"
                           yFract="0.61688428"
                           z3="8.70682"
                           zFract="0.3922859"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06388"
                           xFract="0.13831635"
                           y3="0.60653"
                           yFract="0.13523161"
                           z3="5.4119"
                           zFract="0.25108606"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34087"
                           xFract="0.13594312"
                           y3="2.85079"
                           yFract="0.63561064"
                           z3="5.52298"
                           zFract="0.2488905"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63954"
                           xFract="0.63868189"
                           y3="0.58478"
                           yFract="0.13038224"
                           z3="5.54908"
                           zFract="0.25015827"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95464"
                           xFract="0.64084879"
                           y3="2.8545"
                           yFract="0.63643782"
                           z3="5.68178"
                           zFract="0.2488296"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14803"
                           xFract="0.27262942"
                           y3="1.28439"
                           yFract="0.28636692"
                           z3="7.67995"
                           zFract="0.35376326"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47529"
                           xFract="0.2762909"
                           y3="3.56182"
                           yFract="0.79414152"
                           z3="7.84231"
                           zFract="0.35378508"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93816"
                           xFract="0.81932388"
                           y3="1.21883"
                           yFract="0.2717497"
                           z3="7.75427"
                           zFract="0.34932595"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14516"
                           xFract="0.80488002"
                           y3="3.44994"
                           yFract="0.76919681"
                           z3="8.12017"
                           zFract="0.35936898"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.07697"
                           xFract="0.10865869"
                           y3="2.63708"
                           yFract="0.58796197"
                           z3="8.59524"
                           zFract="0.39486471"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.88511"
                           xFract="0.13236788"
                           y3="0.3489"
                           yFract="0.07779056"
                           z3="8.87587"
                           zFract="0.41535694"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.44788"
                           xFract="0.61354987"
                           y3="0.47744"
                           yFract="0.10644977"
                           z3="8.53231"
                           zFract="0.39154865"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74406"
                           xFract="0.61359274"
                           y3="2.73335"
                           yFract="0.60942628"
                           z3="8.74505"
                           zFract="0.39407149"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06612"
                           xFract="0.13897709"
                           y3="0.60448"
                           yFract="0.13477454"
                           z3="5.40508"
                           zFract="0.25076146"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34266"
                           xFract="0.13631806"
                           y3="2.85053"
                           yFract="0.63555267"
                           z3="5.52541"
                           zFract="0.24900035"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63932"
                           xFract="0.63851942"
                           y3="0.58586"
                           yFract="0.13062304"
                           z3="5.55154"
                           zFract="0.25027308"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95229"
                           xFract="0.64038669"
                           y3="2.85457"
                           yFract="0.63645343"
                           z3="5.68609"
                           zFract="0.24903948"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15375"
                           xFract="0.27565775"
                           y3="1.26708"
                           yFract="0.28250749"
                           z3="7.68883"
                           zFract="0.35419435"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48033"
                           xFract="0.27718754"
                           y3="3.56252"
                           yFract="0.79429759"
                           z3="7.86199"
                           zFract="0.35469727"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92887"
                           xFract="0.8176167"
                           y3="1.21803"
                           yFract="0.27157133"
                           z3="7.76782"
                           zFract="0.34999297"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13138"
                           xFract="0.80096427"
                           y3="3.46121"
                           yFract="0.77170956"
                           z3="8.11545"
                           zFract="0.35916737"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.09183"
                           xFract="0.11129167"
                           y3="2.63924"
                           yFract="0.58844356"
                           z3="8.59372"
                           zFract="0.39474656"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.88617"
                           xFract="0.13234402"
                           y3="0.35096"
                           yFract="0.07824986"
                           z3="8.84427"
                           zFract="0.41386051"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.44737"
                           xFract="0.6131414"
                           y3="0.48023"
                           yFract="0.10707183"
                           z3="8.52837"
                           zFract="0.39135969"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.73947"
                           xFract="0.61256876"
                           y3="2.73458"
                           yFract="0.60970052"
                           z3="8.73545"
                           zFract="0.39363004"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.07282"
                           xFract="0.14095542"
                           y3="0.59833"
                           yFract="0.13340334"
                           z3="5.38463"
                           zFract="0.24978819"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34806"
                           xFract="0.13745088"
                           y3="2.84973"
                           yFract="0.6353743"
                           z3="5.53268"
                           zFract="0.24932888"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63869"
                           xFract="0.63803778"
                           y3="0.5891"
                           yFract="0.13134543"
                           z3="5.55894"
                           zFract="0.2506184"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94522"
                           xFract="0.63899431"
                           y3="2.8548"
                           yFract="0.63650471"
                           z3="5.69901"
                           zFract="0.24966866"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17091"
                           xFract="0.28474051"
                           y3="1.21517"
                           yFract="0.27093367"
                           z3="7.71547"
                           zFract="0.3554876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49547"
                           xFract="0.27988131"
                           y3="3.56462"
                           yFract="0.7947658"
                           z3="7.9210"
                           zFract="0.35743238"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9010"
                           xFract="0.81249406"
                           y3="1.21564"
                           yFract="0.27103846"
                           z3="7.80846"
                           zFract="0.35199354"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09004"
                           xFract="0.78921814"
                           y3="3.49501"
                           yFract="0.77924559"
                           z3="8.1013"
                           zFract="0.35856304"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.13641"
                           xFract="0.1191917"
                           y3="2.64571"
                           yFract="0.58988611"
                           z3="8.58916"
                           zFract="0.39439211"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.88935"
                           xFract="0.13227133"
                           y3="0.35715"
                           yFract="0.07962998"
                           z3="8.74949"
                           zFract="0.40937216"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.44585"
                           xFract="0.61191795"
                           y3="0.4886"
                           yFract="0.108938"
                           z3="8.51656"
                           zFract="0.39079326"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72568"
                           xFract="0.60949182"
                           y3="2.73828"
                           yFract="0.61052547"
                           z3="8.70663"
                           zFract="0.3923048"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.07579"
                           xFract="0.14183281"
                           y3="0.5956"
                           yFract="0.13279466"
                           z3="5.37556"
                           zFract="0.24935653"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35045"
                           xFract="0.13795292"
                           y3="2.84937"
                           yFract="0.63529404"
                           z3="5.5359"
                           zFract="0.2494744"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63841"
                           xFract="0.63782371"
                           y3="0.59054"
                           yFract="0.13166649"
                           z3="5.56222"
                           zFract="0.25077145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94209"
                           xFract="0.63837698"
                           y3="2.85491"
                           yFract="0.63652923"
                           z3="5.70473"
                           zFract="0.24994721"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17852"
                           xFract="0.28876729"
                           y3="1.19216"
                           yFract="0.26580337"
                           z3="7.72727"
                           zFract="0.35606043"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50217"
                           xFract="0.28107333"
                           y3="3.56555"
                           yFract="0.79497316"
                           z3="7.94715"
                           zFract="0.35864445"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88865"
                           xFract="0.81022417"
                           y3="1.21458"
                           yFract="0.27080212"
                           z3="7.82647"
                           zFract="0.35288011"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07171"
                           xFract="0.78401071"
                           y3="3.50999"
                           yFract="0.78258553"
                           z3="8.09503"
                           zFract="0.35829529"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.15617"
                           xFract="0.12269314"
                           y3="2.64858"
                           yFract="0.59052601"
                           z3="8.58714"
                           zFract="0.39423506"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.89077"
                           xFract="0.13224044"
                           y3="0.3599"
                           yFract="0.08024312"
                           z3="8.70749"
                           zFract="0.40738319"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.44517"
                           xFract="0.61137556"
                           y3="0.4923"
                           yFract="0.10976295"
                           z3="8.51133"
                           zFract="0.39054245"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71958"
                           xFract="0.60813037"
                           y3="2.73992"
                           yFract="0.61089112"
                           z3="8.69386"
                           zFract="0.39171756"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.07452"
                           xFract="0.14162171"
                           y3="0.59529"
                           yFract="0.13272555"
                           z3="5.37383"
                           zFract="0.24927914"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35175"
                           xFract="0.13834641"
                           y3="2.84809"
                           yFract="0.63500865"
                           z3="5.5427"
                           zFract="0.24979341"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64112"
                           xFract="0.63801889"
                           y3="0.5935"
                           yFract="0.13232645"
                           z3="5.56306"
                           zFract="0.25079829"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93952"
                           xFract="0.63821553"
                           y3="2.85189"
                           yFract="0.6358559"
                           z3="5.70928"
                           zFract="0.2501742"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18224"
                           xFract="0.28855577"
                           y3="1.20054"
                           yFract="0.26767177"
                           z3="7.72959"
                           zFract="0.35614509"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49472"
                           xFract="0.281721"
                           y3="3.54675"
                           yFract="0.79078152"
                           z3="7.94761"
                           zFract="0.35871904"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87161"
                           xFract="0.8060469"
                           y3="1.22253"
                           yFract="0.27257465"
                           z3="7.83754"
                           zFract="0.35343795"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07728"
                           xFract="0.78595828"
                           y3="3.50215"
                           yFract="0.78083752"
                           z3="8.08199"
                           zFract="0.35767748"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.16269"
                           xFract="0.12332614"
                           y3="2.65423"
                           yFract="0.59178573"
                           z3="8.58543"
                           zFract="0.39412618"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.88912"
                           xFract="0.13065533"
                           y3="0.3713"
                           yFract="0.08278485"
                           z3="8.68235"
                           zFract="0.40618357"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.45398"
                           xFract="0.61239131"
                           y3="0.49849"
                           yFract="0.11114307"
                           z3="8.51761"
                           zFract="0.39080279"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72079"
                           xFract="0.60948825"
                           y3="2.7298"
                           yFract="0.60863477"
                           z3="8.69437"
                           zFract="0.39175502"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.07095"
                           xFract="0.14102593"
                           y3="0.59444"
                           yFract="0.13253603"
                           z3="5.36895"
                           zFract="0.24906077"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35543"
                           xFract="0.1394588"
                           y3="2.84448"
                           yFract="0.63420377"
                           z3="5.56182"
                           zFract="0.25069032"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64873"
                           xFract="0.63856276"
                           y3="0.60185"
                           yFract="0.13418816"
                           z3="5.56541"
                           zFract="0.25087319"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93228"
                           xFract="0.63775652"
                           y3="2.84342"
                           yFract="0.63396743"
                           z3="5.72208"
                           zFract="0.25081275"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19271"
                           xFract="0.28796108"
                           y3="1.22412"
                           yFract="0.27292915"
                           z3="7.73611"
                           zFract="0.35638291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47373"
                           xFract="0.28353932"
                           y3="3.49384"
                           yFract="0.77898473"
                           z3="7.94888"
                           zFract="0.35892785"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82367"
                           xFract="0.79429757"
                           y3="1.24487"
                           yFract="0.27755556"
                           z3="7.86868"
                           zFract="0.35500721"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09293"
                           xFract="0.79143391"
                           y3="3.48009"
                           yFract="0.77591904"
                           z3="8.04527"
                           zFract="0.35593783"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.18105"
                           xFract="0.12511199"
                           y3="2.67011"
                           yFract="0.59532632"
                           z3="8.5806"
                           zFract="0.39381895"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.88447"
                           xFract="0.12619014"
                           y3="0.40341"
                           yFract="0.08994408"
                           z3="8.61163"
                           zFract="0.40280894"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.47875"
                           xFract="0.61524537"
                           y3="0.51591"
                           yFract="0.11502702"
                           z3="8.5353"
                           zFract="0.3915363"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72419"
                           xFract="0.61330973"
                           y3="2.70131"
                           yFract="0.60228266"
                           z3="8.6958"
                           zFract="0.39186022"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06853"
                           xFract="0.14045368"
                           y3="0.59538"
                           yFract="0.13274561"
                           z3="5.37523"
                           zFract="0.24936229"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35442"
                           xFract="0.13946011"
                           y3="2.84271"
                           yFract="0.63380913"
                           z3="5.56577"
                           zFract="0.25088243"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65049"
                           xFract="0.63886081"
                           y3="0.60223"
                           yFract="0.13427288"
                           z3="5.56417"
                           zFract="0.25080901"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93235"
                           xFract="0.63796997"
                           y3="2.84162"
                           yFract="0.6335661"
                           z3="5.72418"
                           zFract="0.25091457"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18794"
                           xFract="0.28720327"
                           y3="1.22264"
                           yFract="0.27259917"
                           z3="7.73003"
                           zFract="0.35611248"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47638"
                           xFract="0.28398278"
                           y3="3.49446"
                           yFract="0.77912297"
                           z3="7.93505"
                           zFract="0.35826709"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82336"
                           xFract="0.79471299"
                           y3="1.24059"
                           yFract="0.27660129"
                           z3="7.87068"
                           zFract="0.35510955"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09572"
                           xFract="0.79202883"
                           y3="3.47959"
                           yFract="0.77580756"
                           z3="8.03071"
                           zFract="0.35524412"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.17394"
                           xFract="0.12308771"
                           y3="2.67596"
                           yFract="0.59663064"
                           z3="8.5888"
                           zFract="0.39421632"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.88163"
                           xFract="0.12391629"
                           y3="0.41894"
                           yFract="0.09340664"
                           z3="8.58321"
                           zFract="0.40145121"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.48177"
                           xFract="0.61654335"
                           y3="0.50948"
                           yFract="0.11359339"
                           z3="8.54571"
                           zFract="0.39202915"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.73247"
                           xFract="0.61548691"
                           y3="2.69612"
                           yFract="0.6011255"
                           z3="8.70698"
                           zFract="0.39237212"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06312"
                           xFract="0.13917343"
                           y3="0.59749"
                           yFract="0.13321606"
                           z3="5.38928"
                           zFract="0.25003682"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35215"
                           xFract="0.13945884"
                           y3="2.83877"
                           yFract="0.63293067"
                           z3="5.5746"
                           zFract="0.25131189"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65442"
                           xFract="0.63952397"
                           y3="0.6031"
                           yFract="0.13446686"
                           z3="5.56142"
                           zFract="0.25066656"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93251"
                           xFract="0.63844848"
                           y3="2.83759"
                           yFract="0.63266758"
                           z3="5.7289"
                           zFract="0.25114338"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17727"
                           xFract="0.28550807"
                           y3="1.21933"
                           yFract="0.27186118"
                           z3="7.71643"
                           zFract="0.35550756"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48229"
                           xFract="0.28496987"
                           y3="3.49586"
                           yFract="0.77943511"
                           z3="7.90412"
                           zFract="0.35678936"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82268"
                           xFract="0.79564439"
                           y3="1.23102"
                           yFract="0.27446757"
                           z3="7.87514"
                           zFract="0.35533779"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10196"
                           xFract="0.79335848"
                           y3="3.47848"
                           yFract="0.77556007"
                           z3="7.99817"
                           zFract="0.35369372"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.15803"
                           xFract="0.11855693"
                           y3="2.68906"
                           yFract="0.59955141"
                           z3="8.60712"
                           zFract="0.39510413"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87528"
                           xFract="0.11883146"
                           y3="0.45367"
                           yFract="0.10115002"
                           z3="8.51967"
                           zFract="0.39841564"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.48853"
                           xFract="0.61944844"
                           y3="0.49509"
                           yFract="0.11038501"
                           z3="8.56896"
                           zFract="0.3931299"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75097"
                           xFract="0.62035182"
                           y3="2.68452"
                           yFract="0.59853917"
                           z3="8.73199"
                           zFract="0.39351733"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06258"
                           xFract="0.13915343"
                           y3="0.59673"
                           yFract="0.13304661"
                           z3="5.39307"
                           zFract="0.25021835"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35161"
                           xFract="0.13953103"
                           y3="2.83718"
                           yFract="0.63257616"
                           z3="5.56909"
                           zFract="0.25105631"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65292"
                           xFract="0.63945277"
                           y3="0.60113"
                           yFract="0.13402763"
                           z3="5.55726"
                           zFract="0.25047803"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9335"
                           xFract="0.63853104"
                           y3="2.83857"
                           yFract="0.63288608"
                           z3="5.72466"
                           zFract="0.25093898"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19426"
                           xFract="0.28827296"
                           y3="1.22401"
                           yFract="0.27290463"
                           z3="7.71309"
                           zFract="0.35529324"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49351"
                           xFract="0.28822299"
                           y3="3.4861"
                           yFract="0.77725903"
                           z3="7.8917"
                           zFract="0.35618769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81571"
                           xFract="0.79412696"
                           y3="1.23255"
                           yFract="0.2748087"
                           z3="7.8698"
                           zFract="0.35510356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09667"
                           xFract="0.79178379"
                           y3="3.48345"
                           yFract="0.77666818"
                           z3="7.99637"
                           zFract="0.35361581"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.15085"
                           xFract="0.11666349"
                           y3="2.69361"
                           yFract="0.60056587"
                           z3="8.60905"
                           zFract="0.39520825"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87157"
                           xFract="0.11712243"
                           y3="0.4626"
                           yFract="0.10314105"
                           z3="8.4985"
                           zFract="0.39741328"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.48022"
                           xFract="0.61931012"
                           y3="0.48187"
                           yFract="0.10743748"
                           z3="8.57343"
                           zFract="0.39338672"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75654"
                           xFract="0.62083781"
                           y3="2.68984"
                           yFract="0.59972531"
                           z3="8.73859"
                           zFract="0.39380356"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06194"
                           xFract="0.13913077"
                           y3="0.59582"
                           yFract="0.13284371"
                           z3="5.3976"
                           zFract="0.2504353"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35095"
                           xFract="0.13961334"
                           y3="2.83529"
                           yFract="0.63215477"
                           z3="5.56251"
                           zFract="0.25075113"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65113"
                           xFract="0.63936771"
                           y3="0.59878"
                           yFract="0.13350367"
                           z3="5.55228"
                           zFract="0.25025232"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93469"
                           xFract="0.63863115"
                           y3="2.83974"
                           yFract="0.63314694"
                           z3="5.71959"
                           zFract="0.25069454"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21457"
                           xFract="0.29157752"
                           y3="1.22961"
                           yFract="0.2741532"
                           z3="7.7091"
                           zFract="0.35503715"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50694"
                           xFract="0.29211439"
                           y3="3.47444"
                           yFract="0.77465932"
                           z3="7.87686"
                           zFract="0.35546871"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80739"
                           xFract="0.79231411"
                           y3="1.23439"
                           yFract="0.27521895"
                           z3="7.86342"
                           zFract="0.35482368"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09036"
                           xFract="0.78990418"
                           y3="3.48939"
                           yFract="0.77799256"
                           z3="7.99421"
                           zFract="0.35352225"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.14226"
                           xFract="0.11439751"
                           y3="2.69906"
                           yFract="0.601781"
                           z3="8.61136"
                           zFract="0.39533285"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86713"
                           xFract="0.11507901"
                           y3="0.47327"
                           yFract="0.10552003"
                           z3="8.47318"
                           zFract="0.39621444"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.47028"
                           xFract="0.61914432"
                           y3="0.46606"
                           yFract="0.10391249"
                           z3="8.57877"
                           zFract="0.39369359"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76321"
                           xFract="0.62142096"
                           y3="2.6962"
                           yFract="0.60114334"
                           z3="8.74647"
                           zFract="0.39414523"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06202"
                           xFract="0.13930506"
                           y3="0.59439"
                           yFract="0.13252488"
                           z3="5.39641"
                           zFract="0.25038135"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35079"
                           xFract="0.13956131"
                           y3="2.83548"
                           yFract="0.63219713"
                           z3="5.5537"
                           zFract="0.25033588"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64978"
                           xFract="0.63931551"
                           y3="0.5969"
                           yFract="0.13308451"
                           z3="5.54697"
                           zFract="0.25000899"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93554"
                           xFract="0.6387977"
                           y3="2.83972"
                           yFract="0.63314248"
                           z3="5.71105"
                           zFract="0.25028946"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21778"
                           xFract="0.29103751"
                           y3="1.24006"
                           yFract="0.27648313"
                           z3="7.70942"
                           zFract="0.35502553"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50479"
                           xFract="0.29167541"
                           y3="3.47465"
                           yFract="0.77470614"
                           z3="7.87605"
                           zFract="0.35543637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80896"
                           xFract="0.79237996"
                           y3="1.23653"
                           yFract="0.27569608"
                           z3="7.85862"
                           zFract="0.35458926"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09364"
                           xFract="0.79102475"
                           y3="3.48501"
                           yFract="0.777016"
                           z3="7.99865"
                           zFract="0.35372945"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.1434"
                           xFract="0.11417254"
                           y3="2.70307"
                           yFract="0.60267507"
                           z3="8.60165"
                           zFract="0.39486504"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86781"
                           xFract="0.11539373"
                           y3="0.47162"
                           yFract="0.10515215"
                           z3="8.45443"
                           zFract="0.39533118"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.46409"
                           xFract="0.61887166"
                           y3="0.45774"
                           yFract="0.10205747"
                           z3="8.58194"
                           zFract="0.39387481"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76358"
                           xFract="0.62085944"
                           y3="2.7019"
                           yFract="0.60241421"
                           z3="8.74741"
                           zFract="0.39417896"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06206"
                           xFract="0.13940164"
                           y3="0.59359"
                           yFract="0.13234651"
                           z3="5.39575"
                           zFract="0.25035145"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35069"
                           xFract="0.13952976"
                           y3="2.83559"
                           yFract="0.63222166"
                           z3="5.54874"
                           zFract="0.25010213"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64902"
                           xFract="0.6392852"
                           y3="0.59585"
                           yFract="0.1328504"
                           z3="5.54399"
                           zFract="0.24987243"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93601"
                           xFract="0.63888968"
                           y3="2.83971"
                           yFract="0.63314025"
                           z3="5.70624"
                           zFract="0.25006133"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21958"
                           xFract="0.29073357"
                           y3="1.24593"
                           yFract="0.2777919"
                           z3="7.70959"
                           zFract="0.35501855"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50358"
                           xFract="0.29142704"
                           y3="3.47478"
                           yFract="0.77473512"
                           z3="7.87559"
                           zFract="0.35541795"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80985"
                           xFract="0.79241764"
                           y3="1.23774"
                           yFract="0.27596586"
                           z3="7.85592"
                           zFract="0.35445737"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09548"
                           xFract="0.79165369"
                           y3="3.48255"
                           yFract="0.77646752"
                           z3="8.00115"
                           zFract="0.35384612"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.14403"
                           xFract="0.11404334"
                           y3="2.70533"
                           yFract="0.60317896"
                           z3="8.59619"
                           zFract="0.39460201"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86819"
                           xFract="0.11557048"
                           y3="0.47069"
                           yFract="0.1049448"
                           z3="8.44388"
                           zFract="0.39483421"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.46061"
                           xFract="0.61871864"
                           y3="0.45306"
                           yFract="0.10101402"
                           z3="8.58371"
                           zFract="0.39397612"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76379"
                           xFract="0.62054352"
                           y3="2.70511"
                           yFract="0.60312991"
                           z3="8.74793"
                           zFract="0.39419751"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06218"
                           xFract="0.13949814"
                           y3="0.59293"
                           yFract="0.13219936"
                           z3="5.39292"
                           zFract="0.25021878"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35104"
                           xFract="0.13956077"
                           y3="2.83592"
                           yFract="0.63229523"
                           z3="5.54431"
                           zFract="0.24989169"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64848"
                           xFract="0.63926187"
                           y3="0.59512"
                           yFract="0.13268764"
                           z3="5.54239"
                           zFract="0.24979977"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93587"
                           xFract="0.63903032"
                           y3="2.8382"
                           yFract="0.63280358"
                           z3="5.70207"
                           zFract="0.24986765"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21915"
                           xFract="0.29099584"
                           y3="1.24282"
                           yFract="0.27709849"
                           z3="7.70588"
                           zFract="0.35485006"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50514"
                           xFract="0.29100673"
                           y3="3.48128"
                           yFract="0.77618436"
                           z3="7.87353"
                           zFract="0.35530547"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80651"
                           xFract="0.79155646"
                           y3="1.23968"
                           yFract="0.2763984"
                           z3="7.85349"
                           zFract="0.35434919"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09368"
                           xFract="0.79110467"
                           y3="3.48436"
                           yFract="0.77687108"
                           z3="8.00061"
                           zFract="0.35382283"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.14968"
                           xFract="0.11486244"
                           y3="2.70779"
                           yFract="0.60372744"
                           z3="8.59214"
                           zFract="0.39439065"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87159"
                           xFract="0.11665872"
                           y3="0.46681"
                           yFract="0.10407971"
                           z3="8.43312"
                           zFract="0.39432355"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.46018"
                           xFract="0.61857554"
                           y3="0.4536"
                           yFract="0.10113442"
                           z3="8.58202"
                           zFract="0.39389677"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76061"
                           xFract="0.61973993"
                           y3="2.70681"
                           yFract="0.60350894"
                           z3="8.74518"
                           zFract="0.39407419"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06226"
                           xFract="0.13956581"
                           y3="0.59246"
                           yFract="0.13209457"
                           z3="5.39094"
                           zFract="0.25012598"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35127"
                           xFract="0.1395797"
                           y3="2.83615"
                           yFract="0.63234651"
                           z3="5.54121"
                           zFract="0.24974448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64811"
                           xFract="0.63924698"
                           y3="0.59461"
                           yFract="0.13257393"
                           z3="5.54128"
                           zFract="0.24974935"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93578"
                           xFract="0.63913064"
                           y3="2.83714"
                           yFract="0.63256724"
                           z3="5.69916"
                           zFract="0.24973247"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21886"
                           xFract="0.29118189"
                           y3="1.24064"
                           yFract="0.27661244"
                           z3="7.70329"
                           zFract="0.35473242"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50623"
                           xFract="0.29071101"
                           y3="3.48584"
                           yFract="0.77720106"
                           z3="7.87209"
                           zFract="0.35522681"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80418"
                           xFract="0.79095385"
                           y3="1.24105"
                           yFract="0.27670386"
                           z3="7.85179"
                           zFract="0.35427347"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09242"
                           xFract="0.79072114"
                           y3="3.48562"
                           yFract="0.777152"
                           z3="8.00022"
                           zFract="0.35380598"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.15364"
                           xFract="0.11543699"
                           y3="2.70951"
                           yFract="0.60411093"
                           z3="8.58931"
                           zFract="0.39424291"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87396"
                           xFract="0.117419"
                           y3="0.46409"
                           yFract="0.10347326"
                           z3="8.42559"
                           zFract="0.39396621"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.45988"
                           xFract="0.61847422"
                           y3="0.45399"
                           yFract="0.10122137"
                           z3="8.58083"
                           zFract="0.39384088"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7584"
                           xFract="0.61918051"
                           y3="2.7080"
                           yFract="0.60377426"
                           z3="8.74326"
                           zFract="0.39398805"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06216"
                           xFract="0.13956757"
                           y3="0.59227"
                           yFract="0.13205221"
                           z3="5.38705"
                           zFract="0.24994317"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35134"
                           xFract="0.13961433"
                           y3="2.83596"
                           yFract="0.63230415"
                           z3="5.53998"
                           zFract="0.2496866"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64772"
                           xFract="0.63927487"
                           y3="0.59368"
                           yFract="0.13236658"
                           z3="5.54042"
                           zFract="0.24971148"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93539"
                           xFract="0.63927293"
                           y3="2.83518"
                           yFract="0.63213024"
                           z3="5.69741"
                           zFract="0.24965436"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21926"
                           xFract="0.29097379"
                           y3="1.24321"
                           yFract="0.27718545"
                           z3="7.69624"
                           zFract="0.35439456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50589"
                           xFract="0.29067416"
                           y3="3.48558"
                           yFract="0.77714309"
                           z3="7.86282"
                           zFract="0.35479115"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79985"
                           xFract="0.78963917"
                           y3="1.24535"
                           yFract="0.27766258"
                           z3="7.84777"
                           zFract="0.35408924"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09282"
                           xFract="0.79083179"
                           y3="3.48532"
                           yFract="0.77708512"
                           z3="7.99728"
                           zFract="0.3536667"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.15986"
                           xFract="0.11650511"
                           y3="2.71072"
                           yFract="0.60438071"
                           z3="8.58303"
                           zFract="0.39392685"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87588"
                           xFract="0.11780352"
                           y3="0.46397"
                           yFract="0.10344651"
                           z3="8.41928"
                           zFract="0.39366336"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.46144"
                           xFract="0.61828714"
                           y3="0.45839"
                           yFract="0.10220239"
                           z3="8.57816"
                           zFract="0.39370314"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75462"
                           xFract="0.61846083"
                           y3="2.7079"
                           yFract="0.60375196"
                           z3="8.73893"
                           zFract="0.39379497"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06206"
                           xFract="0.13956934"
                           y3="0.59208"
                           yFract="0.13200985"
                           z3="5.38309"
                           zFract="0.24975706"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35141"
                           xFract="0.13964896"
                           y3="2.83577"
                           yFract="0.63226179"
                           z3="5.53873"
                           zFract="0.24962778"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64732"
                           xFract="0.63930194"
                           y3="0.59274"
                           yFract="0.132157"
                           z3="5.53954"
                           zFract="0.24967272"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9350"
                           xFract="0.63941854"
                           y3="2.83319"
                           yFract="0.63168655"
                           z3="5.69563"
                           zFract="0.24957488"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21967"
                           xFract="0.29076207"
                           y3="1.24583"
                           yFract="0.2777696"
                           z3="7.68909"
                           zFract="0.35405189"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50554"
                           xFract="0.29063426"
                           y3="3.48533"
                           yFract="0.77708735"
                           z3="7.8534"
                           zFract="0.35434843"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79544"
                           xFract="0.78830235"
                           y3="1.24971"
                           yFract="0.27863469"
                           z3="7.84369"
                           zFract="0.35390232"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09323"
                           xFract="0.79094437"
                           y3="3.48502"
                           yFract="0.77701823"
                           z3="7.99429"
                           zFract="0.35352504"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.16619"
                           xFract="0.11759339"
                           y3="2.71194"
                           yFract="0.60465272"
                           z3="8.57665"
                           zFract="0.39360573"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87783"
                           xFract="0.11819384"
                           y3="0.46385"
                           yFract="0.10341975"
                           z3="8.41287"
                           zFract="0.3933557"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.46302"
                           xFract="0.61809616"
                           y3="0.46286"
                           yFract="0.10319902"
                           z3="8.57544"
                           zFract="0.39356287"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75078"
                           xFract="0.61773067"
                           y3="2.70779"
                           yFract="0.60372744"
                           z3="8.73453"
                           zFract="0.39359877"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06173"
                           xFract="0.13953109"
                           y3="0.59185"
                           yFract="0.13195857"
                           z3="5.37987"
                           zFract="0.24960658"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3509"
                           xFract="0.13961256"
                           y3="2.83521"
                           yFract="0.63213693"
                           z3="5.5376"
                           zFract="0.24957691"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64697"
                           xFract="0.63939865"
                           y3="0.59126"
                           yFract="0.13182702"
                           z3="5.53772"
                           zFract="0.24959038"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93522"
                           xFract="0.63955659"
                           y3="2.83233"
                           yFract="0.63149481"
                           z3="5.69438"
                           zFract="0.24951674"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21751"
                           xFract="0.29021343"
                           y3="1.24701"
                           yFract="0.27803269"
                           z3="7.68146"
                           zFract="0.3536964"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50564"
                           xFract="0.29026709"
                           y3="3.48881"
                           yFract="0.77786325"
                           z3="7.84132"
                           zFract="0.35377276"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79873"
                           xFract="0.78905058"
                           y3="1.2487"
                           yFract="0.2784095"
                           z3="7.83955"
                           zFract="0.35369931"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09344"
                           xFract="0.79081172"
                           y3="3.48658"
                           yFract="0.77736605"
                           z3="7.99258"
                           zFract="0.35344121"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.16845"
                           xFract="0.11795812"
                           y3="2.71259"
                           yFract="0.60479764"
                           z3="8.57013"
                           zFract="0.39329071"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87738"
                           xFract="0.11774034"
                           y3="0.46715"
                           yFract="0.10415552"
                           z3="8.40596"
                           zFract="0.39302569"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.46343"
                           xFract="0.61777671"
                           y3="0.46645"
                           yFract="0.10399945"
                           z3="8.57095"
                           zFract="0.39334399"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74906"
                           xFract="0.61724376"
                           y3="2.70918"
                           yFract="0.60403735"
                           z3="8.73011"
                           zFract="0.39339301"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06136"
                           xFract="0.13948621"
                           y3="0.59161"
                           yFract="0.13190505"
                           z3="5.37635"
                           zFract="0.24944208"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35034"
                           xFract="0.13957427"
                           y3="2.83458"
                           yFract="0.63199647"
                           z3="5.53637"
                           zFract="0.24952158"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64658"
                           xFract="0.63950206"
                           y3="0.58965"
                           yFract="0.13146805"
                           z3="5.53573"
                           zFract="0.24950037"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93546"
                           xFract="0.6397085"
                           y3="2.83138"
                           yFract="0.631283"
                           z3="5.6930"
                           zFract="0.24945257"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21514"
                           xFract="0.28961197"
                           y3="1.2483"
                           yFract="0.27832031"
                           z3="7.67309"
                           zFract="0.35330644"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50574"
                           xFract="0.28986217"
                           y3="3.49263"
                           yFract="0.77871495"
                           z3="7.82807"
                           zFract="0.35314136"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80233"
                           xFract="0.78986984"
                           y3="1.24759"
                           yFract="0.27816201"
                           z3="7.83501"
                           zFract="0.35347672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09366"
                           xFract="0.79066322"
                           y3="3.4883"
                           yFract="0.77774954"
                           z3="7.9907"
                           zFract="0.35334906"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.17093"
                           xFract="0.11835651"
                           y3="2.71332"
                           yFract="0.6049604"
                           z3="8.56298"
                           zFract="0.39294521"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87687"
                           xFract="0.11723858"
                           y3="0.47078"
                           yFract="0.10496486"
                           z3="8.39839"
                           zFract="0.39266417"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.46388"
                           xFract="0.61742612"
                           y3="0.47039"
                           yFract="0.10487791"
                           z3="8.56604"
                           zFract="0.39310461"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74716"
                           xFract="0.61670873"
                           y3="2.71069"
                           yFract="0.60437402"
                           z3="8.72525"
                           zFract="0.39316683"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06121"
                           xFract="0.13947054"
                           y3="0.59149"
                           yFract="0.1318783"
                           z3="5.37283"
                           zFract="0.24927675"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34968"
                           xFract="0.13955329"
                           y3="2.83362"
                           yFract="0.63178243"
                           z3="5.53297"
                           zFract="0.24936478"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64658"
                           xFract="0.63956425"
                           y3="0.58909"
                           yFract="0.1313432"
                           z3="5.53324"
                           zFract="0.2493839"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93599"
                           xFract="0.63976765"
                           y3="2.83177"
                           yFract="0.63136995"
                           z3="5.69119"
                           zFract="0.24936505"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.29011001"
                           y3="1.24956"
                           yFract="0.27860124"
                           z3="7.66809"
                           zFract="0.35305906"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50851"
                           xFract="0.29041102"
                           y3="3.49251"
                           yFract="0.7786882"
                           z3="7.82037"
                           zFract="0.35277052"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8033"
                           xFract="0.78988412"
                           y3="1.24915"
                           yFract="0.27850983"
                           z3="7.83095"
                           zFract="0.35327989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09127"
                           xFract="0.78985354"
                           y3="3.49143"
                           yFract="0.7784474"
                           z3="7.99194"
                           zFract="0.35340919"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.1698"
                           xFract="0.11804808"
                           y3="2.71413"
                           yFract="0.605141"
                           z3="8.5563"
                           zFract="0.39263216"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87592"
                           xFract="0.11678948"
                           y3="0.47317"
                           yFract="0.10549773"
                           z3="8.39456"
                           zFract="0.39248234"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.46204"
                           xFract="0.61684494"
                           y3="0.47242"
                           yFract="0.10533052"
                           z3="8.55931"
                           zFract="0.39278921"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74698"
                           xFract="0.61631632"
                           y3="2.71391"
                           yFract="0.60509195"
                           z3="8.71816"
                           zFract="0.39282768"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06118"
                           xFract="0.13946696"
                           y3="0.59147"
                           yFract="0.13187384"
                           z3="5.3721"
                           zFract="0.24924245"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34955"
                           xFract="0.13955037"
                           y3="2.83342"
                           yFract="0.63173784"
                           z3="5.53227"
                           zFract="0.24933249"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64657"
                           xFract="0.63957565"
                           y3="0.58897"
                           yFract="0.13131644"
                           z3="5.53272"
                           zFract="0.24935962"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9361"
                           xFract="0.63978003"
                           y3="2.83185"
                           yFract="0.63138779"
                           z3="5.69082"
                           zFract="0.24934715"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21912"
                           xFract="0.2902126"
                           y3="1.24982"
                           yFract="0.27865921"
                           z3="7.66705"
                           zFract="0.35300763"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50908"
                           xFract="0.29052344"
                           y3="3.49249"
                           yFract="0.77868374"
                           z3="7.81878"
                           zFract="0.35269394"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8035"
                           xFract="0.78988724"
                           y3="1.24947"
                           yFract="0.27858118"
                           z3="7.83011"
                           zFract="0.35323917"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09077"
                           xFract="0.7896858"
                           y3="3.49207"
                           yFract="0.77859009"
                           z3="7.99219"
                           zFract="0.35342135"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.16957"
                           xFract="0.11798585"
                           y3="2.71429"
                           yFract="0.60517667"
                           z3="8.55492"
                           zFract="0.39256749"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87572"
                           xFract="0.11669639"
                           y3="0.47366"
                           yFract="0.10560698"
                           z3="8.39377"
                           zFract="0.39244485"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.46166"
                           xFract="0.61672483"
                           y3="0.47284"
                           yFract="0.10542416"
                           z3="8.55793"
                           zFract="0.39272454"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74695"
                           xFract="0.6162361"
                           y3="2.71458"
                           yFract="0.60524133"
                           z3="8.7167"
                           zFract="0.39275781"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06117"
                           xFract="0.13946614"
                           y3="0.59146"
                           yFract="0.13187161"
                           z3="5.37178"
                           zFract="0.2492274"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34949"
                           xFract="0.13954876"
                           y3="2.83333"
                           yFract="0.63171777"
                           z3="5.53196"
                           zFract="0.24931819"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64657"
                           xFract="0.6395812"
                           y3="0.58892"
                           yFract="0.13130529"
                           z3="5.53249"
                           zFract="0.24934885"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93615"
                           xFract="0.63978636"
                           y3="2.83188"
                           yFract="0.63139448"
                           z3="5.69065"
                           zFract="0.24933894"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21942"
                           xFract="0.29025838"
                           y3="1.24993"
                           yFract="0.27868374"
                           z3="7.6666"
                           zFract="0.35298537"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50933"
                           xFract="0.29057288"
                           y3="3.49248"
                           yFract="0.77868151"
                           z3="7.81808"
                           zFract="0.35266023"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80359"
                           xFract="0.78988909"
                           y3="1.24961"
                           yFract="0.27861239"
                           z3="7.82974"
                           zFract="0.35322123"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09055"
                           xFract="0.78961217"
                           y3="3.49235"
                           yFract="0.77865252"
                           z3="7.9923"
                           zFract="0.35342671"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.16947"
                           xFract="0.11795763"
                           y3="2.71437"
                           yFract="0.60519451"
                           z3="8.55431"
                           zFract="0.39253888"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87564"
                           xFract="0.11665649"
                           y3="0.47388"
                           yFract="0.10565604"
                           z3="8.39342"
                           zFract="0.39242821"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.46149"
                           xFract="0.61667197"
                           y3="0.47302"
                           yFract="0.10546429"
                           z3="8.55732"
                           zFract="0.39269597"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74693"
                           xFract="0.61620003"
                           y3="2.71487"
                           yFract="0.60530599"
                           z3="8.71605"
                           zFract="0.39272673"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06096"
                           xFract="0.13940888"
                           y3="0.59161"
                           yFract="0.13190505"
                           z3="5.36975"
                           zFract="0.24913205"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34905"
                           xFract="0.13947147"
                           y3="2.83326"
                           yFract="0.63170216"
                           z3="5.52924"
                           zFract="0.24919133"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64727"
                           xFract="0.63964545"
                           y3="0.58956"
                           yFract="0.13144799"
                           z3="5.53068"
                           zFract="0.24926043"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93664"
                           xFract="0.63980224"
                           y3="2.83259"
                           yFract="0.63155278"
                           z3="5.68848"
                           zFract="0.24923403"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21922"
                           xFract="0.28998538"
                           y3="1.25204"
                           yFract="0.27915418"
                           z3="7.66439"
                           zFract="0.35287822"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50781"
                           xFract="0.29009466"
                           y3="3.49414"
                           yFract="0.77905162"
                           z3="7.81738"
                           zFract="0.35262884"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80469"
                           xFract="0.78995071"
                           y3="1.25097"
                           yFract="0.27891561"
                           z3="7.82608"
                           zFract="0.35304322"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09189"
                           xFract="0.78980459"
                           y3="3.49295"
                           yFract="0.7787863"
                           z3="7.99113"
                           zFract="0.35336667"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.16805"
                           xFract="0.11752095"
                           y3="2.71583"
                           yFract="0.60552003"
                           z3="8.54928"
                           zFract="0.39230338"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87595"
                           xFract="0.1167142"
                           y3="0.4739"
                           yFract="0.1056605"
                           z3="8.39047"
                           zFract="0.39228819"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.46042"
                           xFract="0.61631517"
                           y3="0.47437"
                           yFract="0.10576529"
                           z3="8.55409"
                           zFract="0.39254451"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74717"
                           xFract="0.61601431"
                           y3="2.71696"
                           yFract="0.60577197"
                           z3="8.7117"
                           zFract="0.39251745"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06091"
                           xFract="0.13939477"
                           y3="0.59165"
                           yFract="0.13191397"
                           z3="5.36921"
                           zFract="0.24910666"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34893"
                           xFract="0.13944939"
                           y3="2.83325"
                           yFract="0.63169993"
                           z3="5.52852"
                           zFract="0.24915775"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64745"
                           xFract="0.63966248"
                           y3="0.58972"
                           yFract="0.13148366"
                           z3="5.53019"
                           zFract="0.24923654"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93676"
                           xFract="0.63980434"
                           y3="2.83278"
                           yFract="0.63159514"
                           z3="5.6879"
                           zFract="0.24920602"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21916"
                           xFract="0.28991158"
                           y3="1.2526"
                           yFract="0.27927904"
                           z3="7.66381"
                           zFract="0.35285011"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50741"
                           xFract="0.28996846"
                           y3="3.49458"
                           yFract="0.77914972"
                           z3="7.81719"
                           zFract="0.3526203"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80498"
                           xFract="0.78996679"
                           y3="1.25133"
                           yFract="0.27899588"
                           z3="7.82511"
                           zFract="0.35299604"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09224"
                           xFract="0.78985449"
                           y3="3.49311"
                           yFract="0.77882197"
                           z3="7.99082"
                           zFract="0.35335078"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.16767"
                           xFract="0.11740417"
                           y3="2.71622"
                           yFract="0.60560698"
                           z3="8.54795"
                           zFract="0.39224112"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87604"
                           xFract="0.11673049"
                           y3="0.47391"
                           yFract="0.10566272"
                           z3="8.38968"
                           zFract="0.39225067"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.46014"
                           xFract="0.61622106"
                           y3="0.47473"
                           yFract="0.10584555"
                           z3="8.55324"
                           zFract="0.39250464"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74723"
                           xFract="0.61596371"
                           y3="2.71752"
                           yFract="0.60589683"
                           z3="8.71055"
                           zFract="0.39246212"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06119"
                           xFract="0.13942891"
                           y3="0.59183"
                           yFract="0.13195411"
                           z3="5.36887"
                           zFract="0.24908952"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34913"
                           xFract="0.13939587"
                           y3="2.83408"
                           yFract="0.63188499"
                           z3="5.52776"
                           zFract="0.24911995"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64771"
                           xFract="0.63958614"
                           y3="0.59086"
                           yFract="0.13173784"
                           z3="5.52948"
                           zFract="0.2492004"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93647"
                           xFract="0.63960722"
                           y3="2.83405"
                           yFract="0.6318783"
                           z3="5.68695"
                           zFract="0.24915994"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21815"
                           xFract="0.28975519"
                           y3="1.25225"
                           yFract="0.279201"
                           z3="7.66208"
                           zFract="0.35277204"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50671"
                           xFract="0.28961545"
                           y3="3.49654"
                           yFract="0.77958672"
                           z3="7.81765"
                           zFract="0.35264073"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80422"
                           xFract="0.78970103"
                           y3="1.2524"
                           yFract="0.27923445"
                           z3="7.82256"
                           zFract="0.35287622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09206"
                           xFract="0.78962644"
                           y3="3.49485"
                           yFract="0.77920992"
                           z3="7.98639"
                           zFract="0.35313952"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.16709"
                           xFract="0.11716321"
                           y3="2.71738"
                           yFract="0.60586562"
                           z3="8.54713"
                           zFract="0.39220219"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87674"
                           xFract="0.11686138"
                           y3="0.47395"
                           yFract="0.10567164"
                           z3="8.38808"
                           zFract="0.39217314"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.46055"
                           xFract="0.61613595"
                           y3="0.47621"
                           yFract="0.10617553"
                           z3="8.55171"
                           zFract="0.39242884"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74743"
                           xFract="0.61592797"
                           y3="2.71819"
                           yFract="0.60604622"
                           z3="8.70839"
                           zFract="0.39235858"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06133"
                           xFract="0.13944487"
                           y3="0.59193"
                           yFract="0.1319764"
                           z3="5.3687"
                           zFract="0.24908094"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34923"
                           xFract="0.13936856"
                           y3="2.8345"
                           yFract="0.63197863"
                           z3="5.52738"
                           zFract="0.24910104"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64784"
                           xFract="0.63954907"
                           y3="0.59142"
                           yFract="0.13186269"
                           z3="5.52912"
                           zFract="0.24918212"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93632"
                           xFract="0.63950826"
                           y3="2.83468"
                           yFract="0.63201876"
                           z3="5.68647"
                           zFract="0.24913669"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21764"
                           xFract="0.28967547"
                           y3="1.25208"
                           yFract="0.2791631"
                           z3="7.66121"
                           zFract="0.35273277"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50636"
                           xFract="0.28943783"
                           y3="3.49753"
                           yFract="0.77980745"
                           z3="7.81788"
                           zFract="0.35265094"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80384"
                           xFract="0.78956759"
                           y3="1.25294"
                           yFract="0.27935484"
                           z3="7.82128"
                           zFract="0.35281606"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09197"
                           xFract="0.78951352"
                           y3="3.49571"
                           yFract="0.77940167"
                           z3="7.98417"
                           zFract="0.35303367"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.1668"
                           xFract="0.11704384"
                           y3="2.71795"
                           yFract="0.6059927"
                           z3="8.54673"
                           zFract="0.39218322"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87709"
                           xFract="0.11692683"
                           y3="0.47397"
                           yFract="0.1056761"
                           z3="8.38727"
                           zFract="0.39213391"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.46075"
                           xFract="0.61609243"
                           y3="0.47695"
                           yFract="0.10634052"
                           z3="8.55095"
                           zFract="0.3923912"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74753"
                           xFract="0.61591065"
                           y3="2.71852"
                           yFract="0.60611979"
                           z3="8.70731"
                           zFract="0.39230682"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06162"
                           xFract="0.13947984"
                           y3="0.59212"
                           yFract="0.13201876"
                           z3="5.36835"
                           zFract="0.24906328"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34944"
                           xFract="0.13931697"
                           y3="2.83533"
                           yFract="0.63216369"
                           z3="5.52662"
                           zFract="0.24906322"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6481"
                           xFract="0.63947384"
                           y3="0.59255"
                           yFract="0.13211464"
                           z3="5.5284"
                           zFract="0.24914554"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93603"
                           xFract="0.63931225"
                           y3="2.83594"
                           yFract="0.63229969"
                           z3="5.68551"
                           zFract="0.24909016"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21662"
                           xFract="0.28951715"
                           y3="1.25173"
                           yFract="0.27908506"
                           z3="7.65948"
                           zFract="0.35265473"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50566"
                           xFract="0.28908482"
                           y3="3.49949"
                           yFract="0.78024445"
                           z3="7.81834"
                           zFract="0.35267137"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80307"
                           xFract="0.78929989"
                           y3="1.25401"
                           yFract="0.27959341"
                           z3="7.81873"
                           zFract="0.35269627"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09179"
                           xFract="0.78928548"
                           y3="3.49745"
                           yFract="0.77978962"
                           z3="7.97974"
                           zFract="0.35282241"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.16622"
                           xFract="0.11680399"
                           y3="2.7191"
                           yFract="0.60624911"
                           z3="8.54591"
                           zFract="0.39214431"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87779"
                           xFract="0.11705771"
                           y3="0.47401"
                           yFract="0.10568502"
                           z3="8.38567"
                           zFract="0.39205638"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.46117"
                           xFract="0.61600926"
                           y3="0.47843"
                           yFract="0.1066705"
                           z3="8.54943"
                           zFract="0.39231584"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74772"
                           xFract="0.61587186"
                           y3="2.7192"
                           yFract="0.6062714"
                           z3="8.70515"
                           zFract="0.39220329"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06142"
                           xFract="0.13945561"
                           y3="0.59199"
                           yFract="0.13198978"
                           z3="5.36859"
                           zFract="0.24907539"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3493"
                           xFract="0.13935432"
                           y3="2.83475"
                           yFract="0.63203437"
                           z3="5.52715"
                           zFract="0.24908958"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64792"
                           xFract="0.63952567"
                           y3="0.59177"
                           yFract="0.13194073"
                           z3="5.5289"
                           zFract="0.24917093"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93623"
                           xFract="0.63944865"
                           y3="2.83506"
                           yFract="0.63210349"
                           z3="5.68618"
                           zFract="0.24912264"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21733"
                           xFract="0.28962776"
                           y3="1.25197"
                           yFract="0.27913857"
                           z3="7.66069"
                           zFract="0.35270934"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50615"
                           xFract="0.2893317"
                           y3="3.49812"
                           yFract="0.779939"
                           z3="7.81802"
                           zFract="0.35265716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8036"
                           xFract="0.78948565"
                           y3="1.25326"
                           yFract="0.27942619"
                           z3="7.82051"
                           zFract="0.35277992"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09192"
                           xFract="0.789445"
                           y3="3.49624"
                           yFract="0.77951983"
                           z3="7.98282"
                           zFract="0.35296928"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.16662"
                           xFract="0.11697017"
                           y3="2.7183"
                           yFract="0.60607074"
                           z3="8.54648"
                           zFract="0.39217136"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87731"
                           xFract="0.11696825"
                           y3="0.47398"
                           yFract="0.10567833"
                           z3="8.38678"
                           zFract="0.39211015"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.46088"
                           xFract="0.61606759"
                           y3="0.4774"
                           yFract="0.10644085"
                           z3="8.55049"
                           zFract="0.39236838"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74759"
                           xFract="0.61589893"
                           y3="2.71873"
                           yFract="0.60616661"
                           z3="8.70665"
                           zFract="0.39227517"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06158"
                           xFract="0.13939103"
                           y3="0.59285"
                           yFract="0.13218152"
                           z3="5.36833"
                           zFract="0.24906123"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34961"
                           xFract="0.1393143"
                           y3="2.83565"
                           yFract="0.63223503"
                           z3="5.52694"
                           zFract="0.24907728"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64805"
                           xFract="0.63939531"
                           y3="0.59317"
                           yFract="0.13225287"
                           z3="5.52784"
                           zFract="0.24911824"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93595"
                           xFract="0.63926902"
                           y3="2.83619"
                           yFract="0.63235543"
                           z3="5.68547"
                           zFract="0.24908809"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21711"
                           xFract="0.28938531"
                           y3="1.25377"
                           yFract="0.2795399"
                           z3="7.65964"
                           zFract="0.35265746"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50534"
                           xFract="0.2892373"
                           y3="3.49756"
                           yFract="0.77981414"
                           z3="7.8182"
                           zFract="0.35266892"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80259"
                           xFract="0.78909714"
                           y3="1.2550"
                           yFract="0.27981414"
                           z3="7.81884"
                           zFract="0.35270118"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09174"
                           xFract="0.78928692"
                           y3="3.49735"
                           yFract="0.77976732"
                           z3="7.97909"
                           zFract="0.35279208"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.16561"
                           xFract="0.11667828"
                           y3="2.71917"
                           yFract="0.60626472"
                           z3="8.54556"
                           zFract="0.39212945"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87703"
                           xFract="0.11677973"
                           y3="0.47519"
                           yFract="0.10594811"
                           z3="8.38626"
                           zFract="0.39208442"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.4614"
                           xFract="0.61603817"
                           y3="0.47857"
                           yFract="0.10670172"
                           z3="8.54883"
                           zFract="0.39228666"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74816"
                           xFract="0.61595026"
                           y3="2.71926"
                           yFract="0.60628478"
                           z3="8.7046"
                           zFract="0.39217599"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06166"
                           xFract="0.13936096"
                           y3="0.59326"
                           yFract="0.13227294"
                           z3="5.3682"
                           zFract="0.24905419"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34975"
                           xFract="0.13929361"
                           y3="2.83608"
                           yFract="0.63233091"
                           z3="5.52684"
                           zFract="0.24907144"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64811"
                           xFract="0.63933361"
                           y3="0.59383"
                           yFract="0.13240002"
                           z3="5.52734"
                           zFract="0.24909339"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93581"
                           xFract="0.6391842"
                           y3="2.83671"
                           yFract="0.63247137"
                           z3="5.68514"
                           zFract="0.24907207"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21701"
                           xFract="0.28927269"
                           y3="1.25461"
                           yFract="0.27972719"
                           z3="7.65915"
                           zFract="0.35263324"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50496"
                           xFract="0.28919382"
                           y3="3.49729"
                           yFract="0.77975394"
                           z3="7.81828"
                           zFract="0.35267424"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80211"
                           xFract="0.78891327"
                           y3="1.25582"
                           yFract="0.27999697"
                           z3="7.81806"
                           zFract="0.35266442"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09165"
                           xFract="0.78921288"
                           y3="3.49786"
                           yFract="0.77988103"
                           z3="7.97734"
                           zFract="0.35270897"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.16513"
                           xFract="0.11654106"
                           y3="2.71957"
                           yFract="0.6063539"
                           z3="8.54513"
                           zFract="0.39210989"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8769"
                           xFract="0.1166924"
                           y3="0.47575"
                           yFract="0.10607297"
                           z3="8.38602"
                           zFract="0.39207255"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.46164"
                           xFract="0.61602349"
                           y3="0.47912"
                           yFract="0.10682434"
                           z3="8.54806"
                           zFract="0.39224874"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74843"
                           xFract="0.61597469"
                           y3="2.71951"
                           yFract="0.60634052"
                           z3="8.70364"
                           zFract="0.39212953"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</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="1.06162"
                           xFract="0.13923106"
                           y3="0.59436"
                           yFract="0.13251819"
                           z3="5.36824"
                           zFract="0.24905435"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34975"
                           xFract="0.13920365"
                           y3="2.83689"
                           yFract="0.6325115"
                           z3="5.5267"
                           zFract="0.24906349"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64806"
                           xFract="0.63921288"
                           y3="0.59483"
                           yFract="0.13262298"
                           z3="5.52639"
                           zFract="0.24904707"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93603"
                           xFract="0.6391501"
                           y3="2.8374"
                           yFract="0.63262521"
                           z3="5.68481"
                           zFract="0.24905472"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21684"
                           xFract="0.28912876"
                           y3="1.25561"
                           yFract="0.27995015"
                           z3="7.65932"
                           zFract="0.35264008"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50467"
                           xFract="0.28911332"
                           y3="3.49751"
                           yFract="0.77980299"
                           z3="7.81812"
                           zFract="0.35266716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80262"
                           xFract="0.78901631"
                           y3="1.25578"
                           yFract="0.27998805"
                           z3="7.81796"
                           zFract="0.3526583"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09142"
                           xFract="0.789084"
                           y3="3.49862"
                           yFract="0.78005048"
                           z3="7.97648"
                           zFract="0.35266782"/>
                     <atom elementType="H"
                           id="a17"
                           x3="2.16365"
                           xFract="0.11617386"
                           y3="2.7203"
                           yFract="0.60651666"
                           z3="8.54454"
                           zFract="0.39208512"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87581"
                           xFract="0.11629176"
                           y3="0.47746"
                           yFract="0.10645423"
                           z3="8.38553"
                           zFract="0.39204973"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.46156"
                           xFract="0.61598026"
                           y3="0.47937"
                           yFract="0.10688008"
                           z3="8.54638"
                           zFract="0.39216934"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74917"
                           xFract="0.61602224"
                           y3="2.72037"
                           yFract="0.60653227"
                           z3="8.70266"
                           zFract="0.39207975"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16">
                     <atomArray count="4 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-35.95900259</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-35.88813302</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-35.93537940</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5860</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7855930E-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="1.06162"
                        xFract="0.13923106"
                        y3="0.59436"
                        yFract="0.13251819"
                        z3="5.36824"
                        zFract="0.24905435"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34975"
                        xFract="0.13920365"
                        y3="2.83689"
                        yFract="0.6325115"
                        z3="5.5267"
                        zFract="0.24906349"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64806"
                        xFract="0.63921288"
                        y3="0.59483"
                        yFract="0.13262298"
                        z3="5.52639"
                        zFract="0.24904707"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93603"
                        xFract="0.6391501"
                        y3="2.8374"
                        yFract="0.63262521"
                        z3="5.68481"
                        zFract="0.24905472"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21684"
                        xFract="0.28912876"
                        y3="1.25561"
                        yFract="0.27995015"
                        z3="7.65932"
                        zFract="0.35264008"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50467"
                        xFract="0.28911332"
                        y3="3.49751"
                        yFract="0.77980299"
                        z3="7.81812"
                        zFract="0.35266716"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80262"
                        xFract="0.78901631"
                        y3="1.25578"
                        yFract="0.27998805"
                        z3="7.81796"
                        zFract="0.3526583"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09142"
                        xFract="0.789084"
                        y3="3.49862"
                        yFract="0.78005048"
                        z3="7.97648"
                        zFract="0.35266782"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.16365"
                        xFract="0.11617386"
                        y3="2.7203"
                        yFract="0.60651666"
                        z3="8.54454"
                        zFract="0.39208512"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.87581"
                        xFract="0.11629176"
                        y3="0.47746"
                        yFract="0.10645423"
                        z3="8.38553"
                        zFract="0.39204973"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.46156"
                        xFract="0.61598026"
                        y3="0.47937"
                        yFract="0.10688008"
                        z3="8.54638"
                        zFract="0.39216934"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.74917"
                        xFract="0.61602224"
                        y3="2.72037"
                        yFract="0.60653227"
                        z3="8.70266"
                        zFract="0.39207975"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 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 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" 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="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
               </bondArray>
               <formula concise="H4Cu16">
                  <atomArray count="4 16" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
