<?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">
         <dummy/>
         <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 May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-16T10:23:31.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">21.209091825567306</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.20909176843556</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">7.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="-0.56330688"
                        xFract="0.336868"
                        y3="-0.7554467"
                        yFract="0.336868"
                        z3="15.2886353"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="-0.56330688"
                        xFract="0.336868"
                        y3="-0.7554467"
                        yFract="0.836868"
                        z3="25.8931813"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="-1.20745138"
                        xFract="0.836868"
                        y3="-1.8767267"
                        yFract="0.336868"
                        z3="25.8140428"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="-1.20745138"
                        xFract="0.836868"
                        y3="-1.8767267"
                        yFract="0.836868"
                        z3="36.4185888"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="-1.01517535"
                        xFract="0.486867"
                        y3="-1.09182846"
                        yFract="0.486867"
                        z3="23.73266059"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="-1.01517535"
                        xFract="0.486867"
                        y3="-1.09182846"
                        yFract="0.986867"
                        z3="34.33720659"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="-1.65931985"
                        xFract="0.986867"
                        y3="-2.21310846"
                        yFract="0.486867"
                        z3="34.25806809"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="-1.65931985"
                        xFract="0.986867"
                        y3="-2.21310846"
                        yFract="0.986867"
                        z3="44.86261409"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="-0.82401251"
                        xFract="0.13986768"
                        y3="-0.31366166"
                        yFract="0.13264851"
                        z3="10.99805636"
                        zFract="0.24893921"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="-0.82401251"
                        xFract="0.13986768"
                        y3="-0.31366166"
                        yFract="0.63264851"
                        z3="21.60260236"
                        zFract="0.24893921"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-1.46815701"
                        xFract="0.63986768"
                        y3="-1.43494166"
                        yFract="0.13264851"
                        z3="21.52346386"
                        zFract="0.24893921"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-1.46815701"
                        xFract="0.63986768"
                        y3="-1.43494166"
                        yFract="0.63264851"
                        z3="32.12800986"
                        zFract="0.24893921"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="-1.2530128"
                        xFract="0.27530648"
                        y3="-0.6173913"
                        yFract="0.28839107"
                        z3="19.22393658"
                        zFract="0.34734988"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-1.2530128"
                        xFract="0.27530648"
                        y3="-0.6173913"
                        yFract="0.78839107"
                        z3="29.82848258"
                        zFract="0.34734988"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-1.8971573"
                        xFract="0.77530648"
                        y3="-1.7386713"
                        yFract="0.28839107"
                        z3="29.74934408"
                        zFract="0.34734988"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-1.8971573"
                        xFract="0.77530648"
                        y3="-1.7386713"
                        yFract="0.78839107"
                        z3="40.35389008"
                        zFract="0.34734988"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-1.45692048"
                        xFract="0.28552359"
                        y3="-0.64030378"
                        yFract="0.01406193"
                        z3="15.17330681"
                        zFract="0.42110302"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-1.45692048"
                        xFract="0.28552359"
                        y3="-0.64030378"
                        yFract="0.51406193"
                        z3="25.77785281"
                        zFract="0.42110302"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-2.10106498"
                        xFract="0.78552359"
                        y3="-1.76158378"
                        yFract="0.01406193"
                        z3="25.69871431"
                        zFract="0.42110302"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-2.10106498"
                        xFract="0.78552359"
                        y3="-1.76158378"
                        yFract="0.51406193"
                        z3="36.30326031"
                        zFract="0.42110302"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.2406081"
                        xFract="0.08190496"
                        y3="-0.18367679"
                        yFract="0.11299143"
                        z3="13.3596482"
                        zFract="0.4388921"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.2406081"
                        xFract="0.08190496"
                        y3="-0.18367679"
                        yFract="0.61299143"
                        z3="23.9641942"
                        zFract="0.4388921"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.8847526"
                        xFract="0.58190496"
                        y3="-1.30495679"
                        yFract="0.11299143"
                        z3="23.8850557"
                        zFract="0.4388921"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.8847526"
                        xFract="0.58190496"
                        y3="-1.30495679"
                        yFract="0.61299143"
                        z3="34.4896017"
                        zFract="0.4388921"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="H4Cu16O4">
                  <atomArray count="4 16 4" elementType="H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1080.7336</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">203.1840</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 4 4</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3400">-29.7580 -28.2601 -28.2414 -28.0394 -18.1414 -17.7919 -17.1541 -16.6752 -16.5384 -15.8936 -14.6000 -14.5105 -14.4920 -14.4577 -14.1797 -14.1765 -14.1571 -14.0610 -14.0604 -14.0495 -13.7168 -13.7010 -13.6990 -13.6127 -13.5709 -13.5705 -13.5643 -13.5126 -13.5065 -13.2240 -13.1042 -13.1037 -12.8922 -12.7175 -12.7094 -12.6219 -12.5863 -12.5769 -12.5671 -12.5576 -12.5569 -12.5391 -12.5016 -12.4999 -12.4534 -12.4179 -12.4177 -12.3591 -12.3353 -12.3157 -12.2340 -12.1930 -12.1686 -12.1267 -12.1080 -12.1043 -11.9780 -11.9411 -11.9400 -11.8777 -11.8232 -11.8205 -11.7752 -11.7552 -11.7434 -11.6414 -11.6063 -11.5876 -11.5848 -11.5187 -11.3964 -11.3189 -11.3171 -11.3017 -11.2573 -11.2555 -11.2458 -11.2441 -11.2427 -11.2129 -11.2124 -11.2013 -11.1807 -11.1749 -11.1734 -11.1224 -11.1192 -11.0839 -10.9820 -10.9813 -10.9362 -10.9362 -10.9361 -10.8542 -10.7253 -10.5788 -10.5610 -9.7800 -9.4971 -9.3878 -9.3738 -9.1372 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            <module dictRef="cc:userDefinedModule" id="positions">
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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>
                  </crystal>
                  <atomArray>
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                           x3="2.61043"
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                           z3="1.27381"
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                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           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"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.06525"
                           xFract="0.13986842"
                           y3="0.59494"
                           yFract="0.13264751"
                           z3="5.36604"
                           zFract="0.24893918"/>
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                           id="a10"
                           x3="2.35354"
                           xFract="0.13986862"
                           y3="2.8375"
                           yFract="0.63264751"
                           z3="5.52432"
                           zFract="0.24893932"/>
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                           id="a11"
                           x3="3.65151"
                           xFract="0.63986765"
                           y3="0.59494"
                           yFract="0.13264751"
                           z3="5.52432"
                           zFract="0.24893933"/>
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                           id="a12"
                           x3="4.9398"
                           xFract="0.63986784"
                           y3="2.8375"
                           yFract="0.63264751"
                           z3="5.68259"
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                           id="a13"
                           x3="2.16709"
                           xFract="0.27530582"
                           y3="1.29347"
                           yFract="0.28839139"
                           z3="7.54542"
                           zFract="0.34735006"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45538"
                           xFract="0.27530602"
                           y3="3.53603"
                           yFract="0.78839139"
                           z3="7.70369"
                           zFract="0.34734973"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75336"
                           xFract="0.77530698"
                           y3="1.29347"
                           yFract="0.28839139"
                           z3="7.70369"
                           zFract="0.34734971"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04165"
                           xFract="0.77530718"
                           y3="3.53603"
                           yFract="0.78839139"
                           z3="7.86197"
                           zFract="0.34734985"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51311"
                           xFract="0.28552345"
                           y3="0.06307"
                           yFract="0.01406205"
                           z3="9.02605"
                           zFract="0.42110313"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.8014"
                           xFract="0.28552364"
                           y3="2.30563"
                           yFract="0.51406205"
                           z3="9.18432"
                           zFract="0.4211028"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.09937"
                           xFract="0.78552267"
                           y3="0.06307"
                           yFract="0.01406205"
                           z3="9.18432"
                           zFract="0.42110281"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38766"
                           xFract="0.78552287"
                           y3="2.30563"
                           yFract="0.51406205"
                           z3="9.3426"
                           zFract="0.42110295"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.71479"
                           xFract="0.08190557"
                           y3="0.50678"
                           yFract="0.1129914"
                           z3="9.3702"
                           zFract="0.43889218"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.00308"
                           xFract="0.08190576"
                           y3="2.74934"
                           yFract="0.6129914"
                           z3="9.52848"
                           zFract="0.43889232"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.30105"
                           xFract="0.58190479"
                           y3="0.50678"
                           yFract="0.1129914"
                           z3="9.52848"
                           zFract="0.43889233"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.58934"
                           xFract="0.58190499"
                           y3="2.74934"
                           yFract="0.6129914"
                           z3="9.68675"
                           zFract="0.438892"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06523"
                           xFract="0.13986012"
                           y3="0.59498"
                           yFract="0.13265643"
                           z3="5.36605"
                           zFract="0.24893964"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35352"
                           xFract="0.13986031"
                           y3="2.83754"
                           yFract="0.63265643"
                           z3="5.52433"
                           zFract="0.24893978"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65149"
                           xFract="0.63985934"
                           y3="0.59498"
                           yFract="0.13265643"
                           z3="5.52433"
                           zFract="0.2489398"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93978"
                           xFract="0.63985954"
                           y3="2.83754"
                           yFract="0.63265643"
                           z3="5.68261"
                           zFract="0.24893993"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16702"
                           xFract="0.27529895"
                           y3="1.29341"
                           yFract="0.28837801"
                           z3="7.54694"
                           zFract="0.34742203"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45531"
                           xFract="0.27529915"
                           y3="3.53597"
                           yFract="0.78837801"
                           z3="7.70522"
                           zFract="0.34742217"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75328"
                           xFract="0.77529818"
                           y3="1.29341"
                           yFract="0.28837801"
                           z3="7.70522"
                           zFract="0.34742218"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04157"
                           xFract="0.77529837"
                           y3="3.53597"
                           yFract="0.78837801"
                           z3="7.86349"
                           zFract="0.34742185"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51326"
                           xFract="0.28553468"
                           y3="0.06323"
                           yFract="0.01409773"
                           z3="9.02203"
                           zFract="0.42091289"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80155"
                           xFract="0.28553487"
                           y3="2.30579"
                           yFract="0.51409773"
                           z3="9.18031"
                           zFract="0.42091303"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.09952"
                           xFract="0.7855339"
                           y3="0.06323"
                           yFract="0.01409773"
                           z3="9.18031"
                           zFract="0.42091304"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38781"
                           xFract="0.7855341"
                           y3="2.30579"
                           yFract="0.51409773"
                           z3="9.33859"
                           zFract="0.42091318"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.71465"
                           xFract="0.08188739"
                           y3="0.5067"
                           yFract="0.11297357"
                           z3="9.37266"
                           zFract="0.4390087"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.00294"
                           xFract="0.08188758"
                           y3="2.74926"
                           yFract="0.61297357"
                           z3="9.53094"
                           zFract="0.43900884"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.30092"
                           xFract="0.58188855"
                           y3="0.5067"
                           yFract="0.11297357"
                           z3="9.53094"
                           zFract="0.43900883"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.58921"
                           xFract="0.58188874"
                           y3="2.74926"
                           yFract="0.61297357"
                           z3="9.68922"
                           zFract="0.43900897"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06516"
                           xFract="0.13983437"
                           y3="0.59509"
                           yFract="0.13268095"
                           z3="5.3661"
                           zFract="0.24894202"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35345"
                           xFract="0.13983456"
                           y3="2.83765"
                           yFract="0.63268095"
                           z3="5.52437"
                           zFract="0.24894169"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65142"
                           xFract="0.63983359"
                           y3="0.59509"
                           yFract="0.13268095"
                           z3="5.52437"
                           zFract="0.2489417"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93971"
                           xFract="0.63983379"
                           y3="2.83765"
                           yFract="0.63268095"
                           z3="5.68265"
                           zFract="0.24894184"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16679"
                           xFract="0.27527448"
                           y3="1.29323"
                           yFract="0.28833788"
                           z3="7.55151"
                           zFract="0.34763847"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45508"
                           xFract="0.27527467"
                           y3="3.53579"
                           yFract="0.78833788"
                           z3="7.70978"
                           zFract="0.34763814"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75305"
                           xFract="0.77527371"
                           y3="1.29323"
                           yFract="0.28833788"
                           z3="7.70978"
                           zFract="0.34763815"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04134"
                           xFract="0.7752739"
                           y3="3.53579"
                           yFract="0.78833788"
                           z3="7.86806"
                           zFract="0.34763829"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51371"
                           xFract="0.28556836"
                           y3="0.06371"
                           yFract="0.01420475"
                           z3="9.00998"
                           zFract="0.42034264"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.8020"
                           xFract="0.28556856"
                           y3="2.30627"
                           yFract="0.51420475"
                           z3="9.16826"
                           zFract="0.42034277"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.09998"
                           xFract="0.78556952"
                           y3="0.06371"
                           yFract="0.01420475"
                           z3="9.16826"
                           zFract="0.42034276"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38827"
                           xFract="0.78556972"
                           y3="2.30627"
                           yFract="0.51420475"
                           z3="9.32654"
                           zFract="0.4203429"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.71426"
                           xFract="0.08184086"
                           y3="0.50644"
                           yFract="0.1129156"
                           z3="9.38005"
                           zFract="0.4393587"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.00255"
                           xFract="0.08184106"
                           y3="2.7490"
                           yFract="0.6129156"
                           z3="9.53833"
                           zFract="0.43935884"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.30052"
                           xFract="0.58184009"
                           y3="0.50644"
                           yFract="0.1129156"
                           z3="9.53833"
                           zFract="0.43935885"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.58881"
                           xFract="0.58184028"
                           y3="2.7490"
                           yFract="0.6129156"
                           z3="9.69661"
                           zFract="0.43935899"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06516"
                           xFract="0.13983103"
                           y3="0.59512"
                           yFract="0.13268764"
                           z3="5.36615"
                           zFract="0.24894433"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35345"
                           xFract="0.13983123"
                           y3="2.83768"
                           yFract="0.63268764"
                           z3="5.52442"
                           zFract="0.24894399"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65142"
                           xFract="0.63983026"
                           y3="0.59512"
                           yFract="0.13268764"
                           z3="5.52442"
                           zFract="0.24894401"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93971"
                           xFract="0.63983045"
                           y3="2.83768"
                           yFract="0.63268764"
                           z3="5.6827"
                           zFract="0.24894415"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16666"
                           xFract="0.27525046"
                           y3="1.29322"
                           yFract="0.28833565"
                           z3="7.55254"
                           zFract="0.34768742"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45495"
                           xFract="0.27525065"
                           y3="3.53578"
                           yFract="0.78833565"
                           z3="7.71082"
                           zFract="0.34768756"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75292"
                           xFract="0.77524968"
                           y3="1.29322"
                           yFract="0.28833565"
                           z3="7.71082"
                           zFract="0.34768758"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04121"
                           xFract="0.77524988"
                           y3="3.53578"
                           yFract="0.78833565"
                           z3="7.8691"
                           zFract="0.34768772"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51173"
                           xFract="0.28503675"
                           y3="0.06505"
                           yFract="0.01450351"
                           z3="9.00698"
                           zFract="0.42020466"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80001"
                           xFract="0.28503501"
                           y3="2.30761"
                           yFract="0.51450351"
                           z3="9.16526"
                           zFract="0.42020483"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.09799"
                           xFract="0.78503598"
                           y3="0.06505"
                           yFract="0.01450351"
                           z3="9.16526"
                           zFract="0.42020481"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38628"
                           xFract="0.78503617"
                           y3="2.30761"
                           yFract="0.51450351"
                           z3="9.32354"
                           zFract="0.42020495"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.71622"
                           xFract="0.08236084"
                           y3="0.50517"
                           yFract="0.11263244"
                           z3="9.38203"
                           zFract="0.43944852"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.00451"
                           xFract="0.08236103"
                           y3="2.74773"
                           yFract="0.61263244"
                           z3="9.54031"
                           zFract="0.43944866"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.30249"
                           xFract="0.582362"
                           y3="0.50517"
                           yFract="0.11263244"
                           z3="9.54031"
                           zFract="0.43944864"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.59078"
                           xFract="0.58236219"
                           y3="2.74773"
                           yFract="0.61263244"
                           z3="9.69859"
                           zFract="0.43944878"/>
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                  <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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06516"
                           xFract="0.13981993"
                           y3="0.59522"
                           yFract="0.13270994"
                           z3="5.3663"
                           zFract="0.24895123"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35345"
                           xFract="0.13982012"
                           y3="2.83778"
                           yFract="0.63270994"
                           z3="5.52457"
                           zFract="0.2489509"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65143"
                           xFract="0.63982109"
                           y3="0.59522"
                           yFract="0.13270994"
                           z3="5.52457"
                           zFract="0.24895088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93972"
                           xFract="0.63982128"
                           y3="2.83778"
                           yFract="0.63270994"
                           z3="5.68285"
                           zFract="0.24895102"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16627"
                           xFract="0.27517839"
                           y3="1.29319"
                           yFract="0.28832896"
                           z3="7.55565"
                           zFract="0.34783523"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45456"
                           xFract="0.27517859"
                           y3="3.53575"
                           yFract="0.78832896"
                           z3="7.71392"
                           zFract="0.3478349"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75253"
                           xFract="0.77517762"
                           y3="1.29319"
                           yFract="0.28832896"
                           z3="7.71392"
                           zFract="0.34783492"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04082"
                           xFract="0.77517781"
                           y3="3.53575"
                           yFract="0.78832896"
                           z3="7.8722"
                           zFract="0.34783505"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.50577"
                           xFract="0.28343915"
                           y3="0.06906"
                           yFract="0.01539758"
                           z3="8.99799"
                           zFract="0.41979129"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.79406"
                           xFract="0.28343934"
                           y3="2.31162"
                           yFract="0.51539758"
                           z3="9.15626"
                           zFract="0.41979095"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.09203"
                           xFract="0.78343837"
                           y3="0.06906"
                           yFract="0.01539758"
                           z3="9.15626"
                           zFract="0.41979097"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38032"
                           xFract="0.78343857"
                           y3="2.31162"
                           yFract="0.51539758"
                           z3="9.31454"
                           zFract="0.41979111"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.72213"
                           xFract="0.08392767"
                           y3="0.50135"
                           yFract="0.11178073"
                           z3="9.38797"
                           zFract="0.43971792"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.01042"
                           xFract="0.08392786"
                           y3="2.74391"
                           yFract="0.61178073"
                           z3="9.54625"
                           zFract="0.43971805"/>
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                           id="a23"
                           x3="3.30839"
                           xFract="0.5839269"
                           y3="0.50135"
                           yFract="0.11178073"
                           z3="9.54625"
                           zFract="0.43971807"/>
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                           id="a24"
                           x3="4.59668"
                           xFract="0.58392709"
                           y3="2.74391"
                           yFract="0.61178073"
                           z3="9.70452"
                           zFract="0.43971774"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06516"
                           xFract="0.1398166"
                           y3="0.59525"
                           yFract="0.13271663"
                           z3="5.36635"
                           zFract="0.24895354"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35345"
                           xFract="0.13981679"
                           y3="2.83781"
                           yFract="0.63271663"
                           z3="5.52463"
                           zFract="0.24895368"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65143"
                           xFract="0.63981776"
                           y3="0.59525"
                           yFract="0.13271663"
                           z3="5.52463"
                           zFract="0.24895366"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93972"
                           xFract="0.63981795"
                           y3="2.83781"
                           yFract="0.63271663"
                           z3="5.6829"
                           zFract="0.24895333"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16613"
                           xFract="0.27515244"
                           y3="1.29318"
                           yFract="0.28832673"
                           z3="7.5567"
                           zFract="0.34788516"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45442"
                           xFract="0.27515263"
                           y3="3.53574"
                           yFract="0.78832673"
                           z3="7.71498"
                           zFract="0.3478853"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7524"
                           xFract="0.7751536"
                           y3="1.29318"
                           yFract="0.28832673"
                           z3="7.71498"
                           zFract="0.34788529"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04069"
                           xFract="0.77515379"
                           y3="3.53574"
                           yFract="0.78832673"
                           z3="7.87326"
                           zFract="0.34788543"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.50373"
                           xFract="0.28289371"
                           y3="0.07042"
                           yFract="0.01570081"
                           z3="8.99492"
                           zFract="0.41965015"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.79202"
                           xFract="0.28289391"
                           y3="2.31298"
                           yFract="0.51570081"
                           z3="9.1532"
                           zFract="0.41965029"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.0900"
                           xFract="0.78289487"
                           y3="0.07042"
                           yFract="0.01570081"
                           z3="9.1532"
                           zFract="0.41965028"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.37829"
                           xFract="0.78289507"
                           y3="2.31298"
                           yFract="0.51570081"
                           z3="9.31147"
                           zFract="0.41964994"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.72414"
                           xFract="0.08446175"
                           y3="0.50004"
                           yFract="0.11148866"
                           z3="9.38999"
                           zFract="0.43980955"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.01243"
                           xFract="0.08446195"
                           y3="2.7426"
                           yFract="0.61148866"
                           z3="9.54827"
                           zFract="0.43980968"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.31041"
                           xFract="0.58446291"
                           y3="0.50004"
                           yFract="0.11148866"
                           z3="9.54827"
                           zFract="0.43980967"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.59869"
                           xFract="0.58446117"
                           y3="2.7426"
                           yFract="0.61148866"
                           z3="9.70655"
                           zFract="0.43980984"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06516"
                           xFract="0.13981771"
                           y3="0.59524"
                           yFract="0.1327144"
                           z3="5.36657"
                           zFract="0.24896393"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35345"
                           xFract="0.1398179"
                           y3="2.8378"
                           yFract="0.6327144"
                           z3="5.52485"
                           zFract="0.24896407"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65143"
                           xFract="0.63981887"
                           y3="0.59524"
                           yFract="0.1327144"
                           z3="5.52485"
                           zFract="0.24896405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93971"
                           xFract="0.63981713"
                           y3="2.8378"
                           yFract="0.6327144"
                           z3="5.68312"
                           zFract="0.24896375"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16576"
                           xFract="0.27506313"
                           y3="1.29334"
                           yFract="0.28836241"
                           z3="7.55598"
                           zFract="0.34785202"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45405"
                           xFract="0.27506333"
                           y3="3.5359"
                           yFract="0.78836241"
                           z3="7.71425"
                           zFract="0.34785168"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75202"
                           xFract="0.77506236"
                           y3="1.29334"
                           yFract="0.28836241"
                           z3="7.71425"
                           zFract="0.3478517"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04031"
                           xFract="0.77506255"
                           y3="3.5359"
                           yFract="0.78836241"
                           z3="7.87253"
                           zFract="0.34785184"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.50336"
                           xFract="0.28275221"
                           y3="0.07105"
                           yFract="0.01584127"
                           z3="8.99233"
                           zFract="0.41952805"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.79165"
                           xFract="0.2827524"
                           y3="2.31361"
                           yFract="0.51584127"
                           z3="9.15061"
                           zFract="0.41952819"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08963"
                           xFract="0.78275337"
                           y3="0.07105"
                           yFract="0.01584127"
                           z3="9.15061"
                           zFract="0.41952818"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.37792"
                           xFract="0.78275356"
                           y3="2.31361"
                           yFract="0.51584127"
                           z3="9.30889"
                           zFract="0.41952831"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.72472"
                           xFract="0.08463941"
                           y3="0.49945"
                           yFract="0.11135711"
                           z3="9.39324"
                           zFract="0.43996209"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.01301"
                           xFract="0.0846396"
                           y3="2.74201"
                           yFract="0.61135711"
                           z3="9.55152"
                           zFract="0.43996223"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.31098"
                           xFract="0.58463864"
                           y3="0.49945"
                           yFract="0.11135711"
                           z3="9.55152"
                           zFract="0.43996225"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.59927"
                           xFract="0.58463883"
                           y3="2.74201"
                           yFract="0.61135711"
                           z3="9.7098"
                           zFract="0.43996239"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a17 a21" order="S"/>
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                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06515"
                           xFract="0.13981911"
                           y3="0.59521"
                           yFract="0.13270771"
                           z3="5.36723"
                           zFract="0.24899513"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35344"
                           xFract="0.1398193"
                           y3="2.83777"
                           yFract="0.63270771"
                           z3="5.52551"
                           zFract="0.24899527"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65141"
                           xFract="0.63981833"
                           y3="0.59521"
                           yFract="0.13270771"
                           z3="5.52551"
                           zFract="0.24899528"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9397"
                           xFract="0.63981853"
                           y3="2.83777"
                           yFract="0.63270771"
                           z3="5.68378"
                           zFract="0.24899495"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16463"
                           xFract="0.27479247"
                           y3="1.29381"
                           yFract="0.2884672"
                           z3="7.5538"
                           zFract="0.3477517"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45292"
                           xFract="0.27479267"
                           y3="3.53637"
                           yFract="0.7884672"
                           z3="7.71207"
                           zFract="0.34775137"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7509"
                           xFract="0.77479363"
                           y3="1.29381"
                           yFract="0.2884672"
                           z3="7.71207"
                           zFract="0.34775136"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03918"
                           xFract="0.77479189"
                           y3="3.53637"
                           yFract="0.7884672"
                           z3="7.87035"
                           zFract="0.34775152"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.50225"
                           xFract="0.28232993"
                           y3="0.07292"
                           yFract="0.0162582"
                           z3="8.98457"
                           zFract="0.41916225"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.79054"
                           xFract="0.28233012"
                           y3="2.31548"
                           yFract="0.5162582"
                           z3="9.14285"
                           zFract="0.41916239"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08852"
                           xFract="0.78233109"
                           y3="0.07292"
                           yFract="0.0162582"
                           z3="9.14285"
                           zFract="0.41916237"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.37681"
                           xFract="0.78233128"
                           y3="2.31548"
                           yFract="0.5162582"
                           z3="9.30112"
                           zFract="0.41916204"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.72646"
                           xFract="0.08517238"
                           y3="0.49768"
                           yFract="0.11096247"
                           z3="9.40298"
                           zFract="0.44041927"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.01475"
                           xFract="0.08517258"
                           y3="2.74024"
                           yFract="0.61096247"
                           z3="9.56126"
                           zFract="0.4404194"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.31272"
                           xFract="0.58517161"
                           y3="0.49768"
                           yFract="0.11096247"
                           z3="9.56126"
                           zFract="0.44041942"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.60101"
                           xFract="0.5851718"
                           y3="2.74024"
                           yFract="0.61096247"
                           z3="9.71954"
                           zFract="0.44041956"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06512"
                           xFract="0.13982552"
                           y3="0.5951"
                           yFract="0.13268318"
                           z3="5.36748"
                           zFract="0.24900718"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35341"
                           xFract="0.13982572"
                           y3="2.83766"
                           yFract="0.63268318"
                           z3="5.52576"
                           zFract="0.24900732"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65138"
                           xFract="0.63982475"
                           y3="0.5951"
                           yFract="0.13268318"
                           z3="5.52576"
                           zFract="0.24900734"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93967"
                           xFract="0.63982494"
                           y3="2.83766"
                           yFract="0.63268318"
                           z3="5.68403"
                           zFract="0.249007"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16361"
                           xFract="0.27453086"
                           y3="1.29439"
                           yFract="0.28859651"
                           z3="7.55052"
                           zFract="0.34759903"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4519"
                           xFract="0.27453106"
                           y3="3.53695"
                           yFract="0.78859651"
                           z3="7.70879"
                           zFract="0.3475987"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74988"
                           xFract="0.77453202"
                           y3="1.29439"
                           yFract="0.28859651"
                           z3="7.70879"
                           zFract="0.34759868"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03817"
                           xFract="0.77453222"
                           y3="3.53695"
                           yFract="0.78859651"
                           z3="7.86707"
                           zFract="0.34759882"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.5007"
                           xFract="0.28182258"
                           y3="0.07479"
                           yFract="0.01667514"
                           z3="8.98334"
                           zFract="0.41910561"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.78899"
                           xFract="0.28182278"
                           y3="2.31735"
                           yFract="0.51667514"
                           z3="9.14162"
                           zFract="0.41910574"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08697"
                           xFract="0.78182374"
                           y3="0.07479"
                           yFract="0.01667514"
                           z3="9.14162"
                           zFract="0.41910573"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.37526"
                           xFract="0.78182394"
                           y3="2.31735"
                           yFract="0.51667514"
                           z3="9.2999"
                           zFract="0.41910587"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.72876"
                           xFract="0.08581584"
                           y3="0.49589"
                           yFract="0.11056337"
                           z3="9.40745"
                           zFract="0.44062638"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.01705"
                           xFract="0.08581603"
                           y3="2.73845"
                           yFract="0.61056337"
                           z3="9.56573"
                           zFract="0.44062652"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.31503"
                           xFract="0.585817"
                           y3="0.49589"
                           yFract="0.11056337"
                           z3="9.56573"
                           zFract="0.4406265"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.60332"
                           xFract="0.58581719"
                           y3="2.73845"
                           yFract="0.61056337"
                           z3="9.7240"
                           zFract="0.44062617"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.0651"
                           xFract="0.13982943"
                           y3="0.59503"
                           yFract="0.13266758"
                           z3="5.36762"
                           zFract="0.24901396"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35339"
                           xFract="0.13982962"
                           y3="2.83759"
                           yFract="0.63266758"
                           z3="5.5259"
                           zFract="0.2490141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65136"
                           xFract="0.63982866"
                           y3="0.59503"
                           yFract="0.13266758"
                           z3="5.5259"
                           zFract="0.24901411"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93965"
                           xFract="0.63982885"
                           y3="2.83759"
                           yFract="0.63266758"
                           z3="5.68418"
                           zFract="0.24901425"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16303"
                           xFract="0.27438208"
                           y3="1.29472"
                           yFract="0.28867009"
                           z3="7.54862"
                           zFract="0.34751057"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45131"
                           xFract="0.27438034"
                           y3="3.53728"
                           yFract="0.78867009"
                           z3="7.7069"
                           zFract="0.34751073"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74929"
                           xFract="0.77438131"
                           y3="1.29472"
                           yFract="0.28867009"
                           z3="7.7069"
                           zFract="0.34751072"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03758"
                           xFract="0.7743815"
                           y3="3.53728"
                           yFract="0.78867009"
                           z3="7.86517"
                           zFract="0.34751039"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.49981"
                           xFract="0.28153057"
                           y3="0.07587"
                           yFract="0.01691594"
                           z3="8.98263"
                           zFract="0.41907289"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.78809"
                           xFract="0.28152883"
                           y3="2.31843"
                           yFract="0.51691594"
                           z3="9.14091"
                           zFract="0.41907306"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08607"
                           xFract="0.7815298"
                           y3="0.07587"
                           yFract="0.01691594"
                           z3="9.14091"
                           zFract="0.41907305"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.37436"
                           xFract="0.78152999"
                           y3="2.31843"
                           yFract="0.51691594"
                           z3="9.29919"
                           zFract="0.41907319"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.7301"
                           xFract="0.08619041"
                           y3="0.49485"
                           yFract="0.1103315"
                           z3="9.41003"
                           zFract="0.44074589"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.01839"
                           xFract="0.0861906"
                           y3="2.73741"
                           yFract="0.6103315"
                           z3="9.56831"
                           zFract="0.44074603"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.31636"
                           xFract="0.58618963"
                           y3="0.49485"
                           yFract="0.1103315"
                           z3="9.56831"
                           zFract="0.44074605"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.60465"
                           xFract="0.58618983"
                           y3="2.73741"
                           yFract="0.6103315"
                           z3="9.72658"
                           zFract="0.44074571"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06509"
                           xFract="0.13982972"
                           y3="0.59501"
                           yFract="0.13266312"
                           z3="5.36767"
                           zFract="0.24901638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35338"
                           xFract="0.13982991"
                           y3="2.83757"
                           yFract="0.63266312"
                           z3="5.52595"
                           zFract="0.24901652"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65136"
                           xFract="0.63983088"
                           y3="0.59501"
                           yFract="0.13266312"
                           z3="5.52595"
                           zFract="0.2490165"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93965"
                           xFract="0.63983107"
                           y3="2.83757"
                           yFract="0.63266312"
                           z3="5.68422"
                           zFract="0.24901617"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16283"
                           xFract="0.2743312"
                           y3="1.29483"
                           yFract="0.28869462"
                           z3="7.54798"
                           zFract="0.34748078"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45112"
                           xFract="0.27433139"
                           y3="3.53739"
                           yFract="0.78869462"
                           z3="7.70625"
                           zFract="0.34748045"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74909"
                           xFract="0.77433042"
                           y3="1.29483"
                           yFract="0.28869462"
                           z3="7.70625"
                           zFract="0.34748047"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03738"
                           xFract="0.77433062"
                           y3="3.53739"
                           yFract="0.78869462"
                           z3="7.86453"
                           zFract="0.3474806"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.4995"
                           xFract="0.28142955"
                           y3="0.07624"
                           yFract="0.01699843"
                           z3="8.98239"
                           zFract="0.41906185"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.78779"
                           xFract="0.28142974"
                           y3="2.3188"
                           yFract="0.51699843"
                           z3="9.14067"
                           zFract="0.41906199"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08577"
                           xFract="0.78143071"
                           y3="0.07624"
                           yFract="0.01699843"
                           z3="9.14067"
                           zFract="0.41906198"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.37405"
                           xFract="0.78142897"
                           y3="2.3188"
                           yFract="0.51699843"
                           z3="9.29895"
                           zFract="0.41906215"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73055"
                           xFract="0.08631628"
                           y3="0.4945"
                           yFract="0.11025346"
                           z3="9.41091"
                           zFract="0.44078667"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.01884"
                           xFract="0.08631647"
                           y3="2.73706"
                           yFract="0.61025346"
                           z3="9.56918"
                           zFract="0.44078634"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.31682"
                           xFract="0.58631744"
                           y3="0.4945"
                           yFract="0.11025346"
                           z3="9.56918"
                           zFract="0.44078632"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.6051"
                           xFract="0.5863157"
                           y3="2.73706"
                           yFract="0.61025346"
                           z3="9.72746"
                           zFract="0.44078649"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06493"
                           xFract="0.13980878"
                           y3="0.59492"
                           yFract="0.13264305"
                           z3="5.36726"
                           zFract="0.24899766"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35322"
                           xFract="0.13980897"
                           y3="2.83748"
                           yFract="0.63264305"
                           z3="5.52554"
                           zFract="0.2489978"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65119"
                           xFract="0.63980801"
                           y3="0.59492"
                           yFract="0.13264305"
                           z3="5.52554"
                           zFract="0.24899781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93948"
                           xFract="0.6398082"
                           y3="2.83748"
                           yFract="0.63264305"
                           z3="5.68382"
                           zFract="0.24899795"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16153"
                           xFract="0.27398436"
                           y3="1.29569"
                           yFract="0.28888636"
                           z3="7.54511"
                           zFract="0.34734778"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44982"
                           xFract="0.27398455"
                           y3="3.53825"
                           yFract="0.78888636"
                           z3="7.70339"
                           zFract="0.34734792"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74779"
                           xFract="0.77398358"
                           y3="1.29569"
                           yFract="0.28888636"
                           z3="7.70339"
                           zFract="0.34734793"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03608"
                           xFract="0.77398378"
                           y3="3.53825"
                           yFract="0.78888636"
                           z3="7.86166"
                           zFract="0.3473476"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.5007"
                           xFract="0.28162378"
                           y3="0.07658"
                           yFract="0.01707424"
                           z3="8.98223"
                           zFract="0.41905028"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.78899"
                           xFract="0.28162398"
                           y3="2.31914"
                           yFract="0.51707424"
                           z3="9.14051"
                           zFract="0.41905042"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08697"
                           xFract="0.78162494"
                           y3="0.07658"
                           yFract="0.01707424"
                           z3="9.14051"
                           zFract="0.4190504"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.37526"
                           xFract="0.78162514"
                           y3="2.31914"
                           yFract="0.51707424"
                           z3="9.29879"
                           zFract="0.41905054"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73074"
                           xFract="0.0864152"
                           y3="0.49394"
                           yFract="0.1101286"
                           z3="9.41443"
                           zFract="0.44095302"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.01903"
                           xFract="0.0864154"
                           y3="2.7365"
                           yFract="0.6101286"
                           z3="9.57271"
                           zFract="0.44095316"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.31701"
                           xFract="0.58641636"
                           y3="0.49394"
                           yFract="0.1101286"
                           z3="9.57271"
                           zFract="0.44095315"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.6053"
                           xFract="0.58641656"
                           y3="2.7365"
                           yFract="0.6101286"
                           z3="9.73098"
                           zFract="0.44095282"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.0649"
                           xFract="0.1398052"
                           y3="0.5949"
                           yFract="0.13263859"
                           z3="5.36719"
                           zFract="0.24899448"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35319"
                           xFract="0.1398054"
                           y3="2.83746"
                           yFract="0.63263859"
                           z3="5.52547"
                           zFract="0.24899462"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65116"
                           xFract="0.63980443"
                           y3="0.5949"
                           yFract="0.13263859"
                           z3="5.52547"
                           zFract="0.24899463"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93945"
                           xFract="0.63980462"
                           y3="2.83746"
                           yFract="0.63263859"
                           z3="5.68374"
                           zFract="0.2489943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1613"
                           xFract="0.27392212"
                           y3="1.29585"
                           yFract="0.28892204"
                           z3="7.54461"
                           zFract="0.3473246"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44959"
                           xFract="0.27392231"
                           y3="3.53841"
                           yFract="0.78892204"
                           z3="7.70288"
                           zFract="0.34732427"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74756"
                           xFract="0.77392135"
                           y3="1.29585"
                           yFract="0.28892204"
                           z3="7.70288"
                           zFract="0.34732428"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03585"
                           xFract="0.77392154"
                           y3="3.53841"
                           yFract="0.78892204"
                           z3="7.86116"
                           zFract="0.34732442"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.50092"
                           xFract="0.28165965"
                           y3="0.07664"
                           yFract="0.01708761"
                           z3="8.98221"
                           zFract="0.4190486"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.7892"
                           xFract="0.28165791"
                           y3="2.3192"
                           yFract="0.51708761"
                           z3="9.14048"
                           zFract="0.4190483"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08718"
                           xFract="0.78165888"
                           y3="0.07664"
                           yFract="0.01708761"
                           z3="9.14048"
                           zFract="0.41904828"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.37547"
                           xFract="0.78165907"
                           y3="2.3192"
                           yFract="0.51708761"
                           z3="9.29876"
                           zFract="0.41904842"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73078"
                           xFract="0.08643293"
                           y3="0.49385"
                           yFract="0.11010854"
                           z3="9.41505"
                           zFract="0.44098229"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.01907"
                           xFract="0.08643313"
                           y3="2.73641"
                           yFract="0.61010854"
                           z3="9.57333"
                           zFract="0.44098243"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.31704"
                           xFract="0.58643216"
                           y3="0.49385"
                           yFract="0.11010854"
                           z3="9.57333"
                           zFract="0.44098245"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.60533"
                           xFract="0.58643235"
                           y3="2.73641"
                           yFract="0.61010854"
                           z3="9.7316"
                           zFract="0.44098211"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06484"
                           xFract="0.13979693"
                           y3="0.59487"
                           yFract="0.1326319"
                           z3="5.36705"
                           zFract="0.2489881"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35313"
                           xFract="0.13979713"
                           y3="2.83743"
                           yFract="0.6326319"
                           z3="5.52532"
                           zFract="0.24898777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65111"
                           xFract="0.63979809"
                           y3="0.59487"
                           yFract="0.1326319"
                           z3="5.52532"
                           zFract="0.24898775"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9394"
                           xFract="0.63979829"
                           y3="2.83743"
                           yFract="0.6326319"
                           z3="5.6836"
                           zFract="0.24898789"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16084"
                           xFract="0.27379987"
                           y3="1.29615"
                           yFract="0.28898892"
                           z3="7.5436"
                           zFract="0.34727781"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44913"
                           xFract="0.27380006"
                           y3="3.53871"
                           yFract="0.78898892"
                           z3="7.70187"
                           zFract="0.34727747"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74711"
                           xFract="0.77380103"
                           y3="1.29615"
                           yFract="0.28898892"
                           z3="7.70187"
                           zFract="0.34727746"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0354"
                           xFract="0.77380122"
                           y3="3.53871"
                           yFract="0.78898892"
                           z3="7.86015"
                           zFract="0.3472776"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.50134"
                           xFract="0.28172641"
                           y3="0.07677"
                           yFract="0.0171166"
                           z3="8.98215"
                           zFract="0.41904434"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.78963"
                           xFract="0.2817266"
                           y3="2.31933"
                           yFract="0.5171166"
                           z3="9.14043"
                           zFract="0.41904448"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.0876"
                           xFract="0.78172564"
                           y3="0.07677"
                           yFract="0.0171166"
                           z3="9.14043"
                           zFract="0.4190445"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.37589"
                           xFract="0.78172583"
                           y3="2.31933"
                           yFract="0.5171166"
                           z3="9.29871"
                           zFract="0.41904464"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73085"
                           xFract="0.08646868"
                           y3="0.49365"
                           yFract="0.11006394"
                           z3="9.41629"
                           zFract="0.44104089"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.01914"
                           xFract="0.08646887"
                           y3="2.73621"
                           yFract="0.61006394"
                           z3="9.57457"
                           zFract="0.44104103"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.31711"
                           xFract="0.58646791"
                           y3="0.49365"
                           yFract="0.11006394"
                           z3="9.57457"
                           zFract="0.44104104"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.6054"
                           xFract="0.5864681"
                           y3="2.73621"
                           yFract="0.61006394"
                           z3="9.73284"
                           zFract="0.44104071"/>
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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"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06454"
                           xFract="0.13975115"
                           y3="0.59476"
                           yFract="0.13260738"
                           z3="5.36591"
                           zFract="0.2489354"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35283"
                           xFract="0.13975135"
                           y3="2.83732"
                           yFract="0.63260738"
                           z3="5.52419"
                           zFract="0.24893554"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6508"
                           xFract="0.63975038"
                           y3="0.59476"
                           yFract="0.13260738"
                           z3="5.52419"
                           zFract="0.24893555"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93909"
                           xFract="0.63975057"
                           y3="2.83732"
                           yFract="0.63260738"
                           z3="5.68246"
                           zFract="0.24893522"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15915"
                           xFract="0.27333987"
                           y3="1.29735"
                           yFract="0.28925647"
                           z3="7.5417"
                           zFract="0.3471911"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44744"
                           xFract="0.27334006"
                           y3="3.53991"
                           yFract="0.78925647"
                           z3="7.69998"
                           zFract="0.34719123"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74541"
                           xFract="0.7733391"
                           y3="1.29735"
                           yFract="0.28925647"
                           z3="7.69998"
                           zFract="0.34719125"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0337"
                           xFract="0.77333929"
                           y3="3.53991"
                           yFract="0.78925647"
                           z3="7.85825"
                           zFract="0.34719092"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.50215"
                           xFract="0.28178749"
                           y3="0.07763"
                           yFract="0.01730834"
                           z3="8.98357"
                           zFract="0.41910752"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.79044"
                           xFract="0.28178769"
                           y3="2.32019"
                           yFract="0.51730834"
                           z3="9.14184"
                           zFract="0.41910719"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08842"
                           xFract="0.78178865"
                           y3="0.07763"
                           yFract="0.01730834"
                           z3="9.14184"
                           zFract="0.41910718"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.3767"
                           xFract="0.78178691"
                           y3="2.32019"
                           yFract="0.51730834"
                           z3="9.30012"
                           zFract="0.41910734"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73209"
                           xFract="0.08683613"
                           y3="0.4925"
                           yFract="0.10980754"
                           z3="9.41806"
                           zFract="0.44112269"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02038"
                           xFract="0.08683632"
                           y3="2.73506"
                           yFract="0.60980754"
                           z3="9.57633"
                           zFract="0.44112235"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.31835"
                           xFract="0.58683535"
                           y3="0.4925"
                           yFract="0.10980754"
                           z3="9.57633"
                           zFract="0.44112237"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.60664"
                           xFract="0.58683555"
                           y3="2.73506"
                           yFract="0.60980754"
                           z3="9.73461"
                           zFract="0.44112251"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06448"
                           xFract="0.13974066"
                           y3="0.59475"
                           yFract="0.13260515"
                           z3="5.3657"
                           zFract="0.24892569"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35277"
                           xFract="0.13974086"
                           y3="2.83731"
                           yFract="0.63260515"
                           z3="5.52398"
                           zFract="0.24892583"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65075"
                           xFract="0.63974182"
                           y3="0.59475"
                           yFract="0.13260515"
                           z3="5.52398"
                           zFract="0.24892581"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93904"
                           xFract="0.63974202"
                           y3="2.83731"
                           yFract="0.63260515"
                           z3="5.68225"
                           zFract="0.24892548"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15883"
                           xFract="0.27325357"
                           y3="1.29757"
                           yFract="0.28930553"
                           z3="7.54135"
                           zFract="0.34717515"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44712"
                           xFract="0.27325376"
                           y3="3.54013"
                           yFract="0.78930553"
                           z3="7.69963"
                           zFract="0.34717529"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7451"
                           xFract="0.77325473"
                           y3="1.29757"
                           yFract="0.28930553"
                           z3="7.69963"
                           zFract="0.34717527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03339"
                           xFract="0.77325492"
                           y3="3.54013"
                           yFract="0.78930553"
                           z3="7.8579"
                           zFract="0.34717494"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.5023"
                           xFract="0.28179983"
                           y3="0.07778"
                           yFract="0.01734179"
                           z3="8.98383"
                           zFract="0.4191191"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.79059"
                           xFract="0.28180003"
                           y3="2.32034"
                           yFract="0.51734179"
                           z3="9.1421"
                           zFract="0.41911877"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08857"
                           xFract="0.78180099"
                           y3="0.07778"
                           yFract="0.01734179"
                           z3="9.1421"
                           zFract="0.41911875"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.37686"
                           xFract="0.78180119"
                           y3="2.32034"
                           yFract="0.51734179"
                           z3="9.30038"
                           zFract="0.41911889"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73232"
                           xFract="0.08690392"
                           y3="0.49229"
                           yFract="0.10976072"
                           z3="9.41838"
                           zFract="0.44113746"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02061"
                           xFract="0.08690411"
                           y3="2.73485"
                           yFract="0.60976072"
                           z3="9.57666"
                           zFract="0.4411376"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.31858"
                           xFract="0.58690314"
                           y3="0.49229"
                           yFract="0.10976072"
                           z3="9.57666"
                           zFract="0.44113762"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.60687"
                           xFract="0.58690334"
                           y3="2.73485"
                           yFract="0.60976072"
                           z3="9.73494"
                           zFract="0.44113775"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06437"
                           xFract="0.13972384"
                           y3="0.59471"
                           yFract="0.13259623"
                           z3="5.36528"
                           zFract="0.24890627"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35266"
                           xFract="0.13972403"
                           y3="2.83727"
                           yFract="0.63259623"
                           z3="5.52356"
                           zFract="0.24890641"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65063"
                           xFract="0.63972307"
                           y3="0.59471"
                           yFract="0.13259623"
                           z3="5.52356"
                           zFract="0.24890642"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93892"
                           xFract="0.63972326"
                           y3="2.83727"
                           yFract="0.63259623"
                           z3="5.68183"
                           zFract="0.24890609"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15821"
                           xFract="0.27308484"
                           y3="1.29801"
                           yFract="0.28940363"
                           z3="7.54065"
                           zFract="0.3471432"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4465"
                           xFract="0.27308503"
                           y3="3.54057"
                           yFract="0.78940363"
                           z3="7.69893"
                           zFract="0.34714334"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74447"
                           xFract="0.77308407"
                           y3="1.29801"
                           yFract="0.28940363"
                           z3="7.69893"
                           zFract="0.34714335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03276"
                           xFract="0.77308426"
                           y3="3.54057"
                           yFract="0.78940363"
                           z3="7.8572"
                           zFract="0.34714302"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.5026"
                           xFract="0.28182229"
                           y3="0.0781"
                           yFract="0.01741313"
                           z3="8.98435"
                           zFract="0.41914222"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.79089"
                           xFract="0.28182249"
                           y3="2.32066"
                           yFract="0.51741313"
                           z3="9.14263"
                           zFract="0.41914235"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.08887"
                           xFract="0.78182345"
                           y3="0.0781"
                           yFract="0.01741313"
                           z3="9.14263"
                           zFract="0.41914234"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.37716"
                           xFract="0.78182365"
                           y3="2.32066"
                           yFract="0.51741313"
                           z3="9.3009"
                           zFract="0.41914201"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73278"
                           xFract="0.08703949"
                           y3="0.49187"
                           yFract="0.10966708"
                           z3="9.41903"
                           zFract="0.44116748"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02106"
                           xFract="0.08703775"
                           y3="2.73443"
                           yFract="0.60966708"
                           z3="9.57731"
                           zFract="0.44116765"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.31904"
                           xFract="0.58703872"
                           y3="0.49187"
                           yFract="0.10966708"
                           z3="9.57731"
                           zFract="0.44116764"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.60733"
                           xFract="0.58703891"
                           y3="2.73443"
                           yFract="0.60966708"
                           z3="9.73559"
                           zFract="0.44116778"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06389"
                           xFract="0.13963437"
                           y3="0.59468"
                           yFract="0.13258954"
                           z3="5.36371"
                           zFract="0.24883368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35218"
                           xFract="0.13963457"
                           y3="2.83724"
                           yFract="0.63258954"
                           z3="5.52199"
                           zFract="0.24883382"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65016"
                           xFract="0.63963553"
                           y3="0.59468"
                           yFract="0.13258954"
                           z3="5.52199"
                           zFract="0.24883381"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93845"
                           xFract="0.63963573"
                           y3="2.83724"
                           yFract="0.63258954"
                           z3="5.68026"
                           zFract="0.24883347"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15643"
                           xFract="0.27258189"
                           y3="1.29944"
                           yFract="0.28972246"
                           z3="7.54097"
                           zFract="0.34716103"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44472"
                           xFract="0.27258209"
                           y3="3.5420"
                           yFract="0.78972246"
                           z3="7.69925"
                           zFract="0.34716117"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7427"
                           xFract="0.77258305"
                           y3="1.29944"
                           yFract="0.28972246"
                           z3="7.69925"
                           zFract="0.34716116"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03099"
                           xFract="0.77258325"
                           y3="3.5420"
                           yFract="0.78972246"
                           z3="7.85753"
                           zFract="0.3471613"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.50456"
                           xFract="0.28217567"
                           y3="0.07833"
                           yFract="0.01746442"
                           z3="8.98519"
                           zFract="0.41917578"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.79284"
                           xFract="0.28217393"
                           y3="2.32089"
                           yFract="0.51746442"
                           z3="9.14347"
                           zFract="0.41917595"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.09082"
                           xFract="0.7821749"
                           y3="0.07833"
                           yFract="0.01746442"
                           z3="9.14347"
                           zFract="0.41917594"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.37911"
                           xFract="0.78217509"
                           y3="2.32089"
                           yFract="0.51746442"
                           z3="9.30174"
                           zFract="0.4191756"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73327"
                           xFract="0.08721197"
                           y3="0.49117"
                           yFract="0.10951101"
                           z3="9.41981"
                           zFract="0.44120402"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02156"
                           xFract="0.08721216"
                           y3="2.73373"
                           yFract="0.60951101"
                           z3="9.57809"
                           zFract="0.44120415"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.31953"
                           xFract="0.5872112"
                           y3="0.49117"
                           yFract="0.10951101"
                           z3="9.57809"
                           zFract="0.44120417"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.60782"
                           xFract="0.58721139"
                           y3="2.73373"
                           yFract="0.60951101"
                           z3="9.73636"
                           zFract="0.44120384"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06346"
                           xFract="0.13955457"
                           y3="0.59465"
                           yFract="0.13258285"
                           z3="5.3623"
                           zFract="0.24876849"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35175"
                           xFract="0.13955477"
                           y3="2.83721"
                           yFract="0.63258285"
                           z3="5.52058"
                           zFract="0.24876863"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64973"
                           xFract="0.63955573"
                           y3="0.59465"
                           yFract="0.13258285"
                           z3="5.52058"
                           zFract="0.24876861"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93802"
                           xFract="0.63955593"
                           y3="2.83721"
                           yFract="0.63258285"
                           z3="5.67885"
                           zFract="0.24876828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15484"
                           xFract="0.27213123"
                           y3="1.30073"
                           yFract="0.29001008"
                           z3="7.54126"
                           zFract="0.34717714"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44312"
                           xFract="0.27212949"
                           y3="3.54329"
                           yFract="0.79001008"
                           z3="7.69954"
                           zFract="0.34717731"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7411"
                           xFract="0.77213046"
                           y3="1.30073"
                           yFract="0.29001008"
                           z3="7.69954"
                           zFract="0.34717729"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02939"
                           xFract="0.77213065"
                           y3="3.54329"
                           yFract="0.79001008"
                           z3="7.85782"
                           zFract="0.34717743"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.50631"
                           xFract="0.28249068"
                           y3="0.07854"
                           yFract="0.01751124"
                           z3="8.98595"
                           zFract="0.41920622"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.7946"
                           xFract="0.28249087"
                           y3="2.3211"
                           yFract="0.51751124"
                           z3="9.14422"
                           zFract="0.41920588"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.09258"
                           xFract="0.78249184"
                           y3="0.07854"
                           yFract="0.01751124"
                           z3="9.14422"
                           zFract="0.41920587"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38086"
                           xFract="0.7824901"
                           y3="2.3211"
                           yFract="0.51751124"
                           z3="9.3025"
                           zFract="0.41920604"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73372"
                           xFract="0.08736894"
                           y3="0.49054"
                           yFract="0.10937054"
                           z3="9.42051"
                           zFract="0.44123677"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.0220"
                           xFract="0.0873672"
                           y3="2.7331"
                           yFract="0.60937054"
                           z3="9.57878"
                           zFract="0.44123647"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.31998"
                           xFract="0.58736816"
                           y3="0.49054"
                           yFract="0.10937054"
                           z3="9.57878"
                           zFract="0.44123646"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.60827"
                           xFract="0.58736836"
                           y3="2.7331"
                           yFract="0.60937054"
                           z3="9.73706"
                           zFract="0.44123659"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.0626"
                           xFract="0.13939386"
                           y3="0.5946"
                           yFract="0.1325717"
                           z3="5.35948"
                           zFract="0.24863809"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35089"
                           xFract="0.13939406"
                           y3="2.83716"
                           yFract="0.6325717"
                           z3="5.51775"
                           zFract="0.24863776"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64887"
                           xFract="0.63939502"
                           y3="0.5946"
                           yFract="0.1325717"
                           z3="5.51775"
                           zFract="0.24863775"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93716"
                           xFract="0.63939522"
                           y3="2.83716"
                           yFract="0.6325717"
                           z3="5.67603"
                           zFract="0.24863789"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15164"
                           xFract="0.27122715"
                           y3="1.3033"
                           yFract="0.29058308"
                           z3="7.54184"
                           zFract="0.34720943"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43993"
                           xFract="0.27122734"
                           y3="3.54586"
                           yFract="0.79058308"
                           z3="7.70012"
                           zFract="0.34720957"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73791"
                           xFract="0.77122831"
                           y3="1.3033"
                           yFract="0.29058308"
                           z3="7.70012"
                           zFract="0.34720955"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0262"
                           xFract="0.7712285"
                           y3="3.54586"
                           yFract="0.79058308"
                           z3="7.8584"
                           zFract="0.34720969"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.50982"
                           xFract="0.28312261"
                           y3="0.07896"
                           yFract="0.01760488"
                           z3="8.98746"
                           zFract="0.41926658"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.79811"
                           xFract="0.28312281"
                           y3="2.32152"
                           yFract="0.51760488"
                           z3="9.14573"
                           zFract="0.41926625"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.09609"
                           xFract="0.78312377"
                           y3="0.07896"
                           yFract="0.01760488"
                           z3="9.14573"
                           zFract="0.41926623"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38438"
                           xFract="0.78312397"
                           y3="2.32152"
                           yFract="0.51760488"
                           z3="9.30401"
                           zFract="0.41926637"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73461"
                           xFract="0.08767983"
                           y3="0.48929"
                           yFract="0.10909184"
                           z3="9.4219"
                           zFract="0.44130183"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02289"
                           xFract="0.08767809"
                           y3="2.73185"
                           yFract="0.60909184"
                           z3="9.58018"
                           zFract="0.441302"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32087"
                           xFract="0.58767905"
                           y3="0.48929"
                           yFract="0.10909184"
                           z3="9.58018"
                           zFract="0.44130198"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.60916"
                           xFract="0.58767925"
                           y3="2.73185"
                           yFract="0.60909184"
                           z3="9.73845"
                           zFract="0.44130165"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06296"
                           xFract="0.13946124"
                           y3="0.59462"
                           yFract="0.13257616"
                           z3="5.36065"
                           zFract="0.24869219"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35125"
                           xFract="0.13946143"
                           y3="2.83718"
                           yFract="0.63257616"
                           z3="5.51892"
                           zFract="0.24869185"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64922"
                           xFract="0.63946047"
                           y3="0.59462"
                           yFract="0.13257616"
                           z3="5.51892"
                           zFract="0.24869187"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93751"
                           xFract="0.63946066"
                           y3="2.83718"
                           yFract="0.63257616"
                           z3="5.6772"
                           zFract="0.24869201"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15297"
                           xFract="0.271602"
                           y3="1.30224"
                           yFract="0.29034675"
                           z3="7.5416"
                           zFract="0.34719605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44126"
                           xFract="0.2716022"
                           y3="3.5448"
                           yFract="0.79034675"
                           z3="7.69988"
                           zFract="0.34719618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73923"
                           xFract="0.77160123"
                           y3="1.30224"
                           yFract="0.29034675"
                           z3="7.69988"
                           zFract="0.3471962"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02752"
                           xFract="0.77160142"
                           y3="3.5448"
                           yFract="0.79034675"
                           z3="7.85816"
                           zFract="0.34719634"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.50837"
                           xFract="0.28286117"
                           y3="0.07879"
                           yFract="0.01756698"
                           z3="8.98683"
                           zFract="0.41924135"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.79666"
                           xFract="0.28286136"
                           y3="2.32135"
                           yFract="0.51756698"
                           z3="9.14511"
                           zFract="0.41924148"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.09463"
                           xFract="0.7828604"
                           y3="0.07879"
                           yFract="0.01756698"
                           z3="9.14511"
                           zFract="0.4192415"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38292"
                           xFract="0.78286059"
                           y3="2.32135"
                           yFract="0.51756698"
                           z3="9.30339"
                           zFract="0.41924164"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73424"
                           xFract="0.08755054"
                           y3="0.48981"
                           yFract="0.10920778"
                           z3="9.42132"
                           zFract="0.44127468"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02253"
                           xFract="0.08755074"
                           y3="2.73237"
                           yFract="0.60920778"
                           z3="9.5796"
                           zFract="0.44127482"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.3205"
                           xFract="0.58754977"
                           y3="0.48981"
                           yFract="0.10920778"
                           z3="9.5796"
                           zFract="0.44127484"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.60879"
                           xFract="0.58754996"
                           y3="2.73237"
                           yFract="0.60920778"
                           z3="9.73788"
                           zFract="0.44127498"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06244"
                           xFract="0.13935738"
                           y3="0.59465"
                           yFract="0.13258285"
                           z3="5.35959"
                           zFract="0.24864366"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35073"
                           xFract="0.13935757"
                           y3="2.83721"
                           yFract="0.63258285"
                           z3="5.51786"
                           zFract="0.24864333"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6487"
                           xFract="0.6393566"
                           y3="0.59465"
                           yFract="0.13258285"
                           z3="5.51786"
                           zFract="0.24864334"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93699"
                           xFract="0.6393568"
                           y3="2.83721"
                           yFract="0.63258285"
                           z3="5.67614"
                           zFract="0.24864348"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15149"
                           xFract="0.27115483"
                           y3="1.30369"
                           yFract="0.29067004"
                           z3="7.54263"
                           zFract="0.34724646"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43978"
                           xFract="0.27115503"
                           y3="3.54625"
                           yFract="0.79067004"
                           z3="7.70091"
                           zFract="0.3472466"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73775"
                           xFract="0.77115406"
                           y3="1.30369"
                           yFract="0.29067004"
                           z3="7.70091"
                           zFract="0.34724661"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02604"
                           xFract="0.77115425"
                           y3="3.54625"
                           yFract="0.79067004"
                           z3="7.85918"
                           zFract="0.34724628"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.50919"
                           xFract="0.28295972"
                           y3="0.07933"
                           yFract="0.01768738"
                           z3="8.98755"
                           zFract="0.41927203"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.79748"
                           xFract="0.28295992"
                           y3="2.32189"
                           yFract="0.51768738"
                           z3="9.14583"
                           zFract="0.41927216"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.09545"
                           xFract="0.78295895"
                           y3="0.07933"
                           yFract="0.01768738"
                           z3="9.14583"
                           zFract="0.41927218"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38374"
                           xFract="0.78295914"
                           y3="2.32189"
                           yFract="0.51768738"
                           z3="9.3041"
                           zFract="0.41927185"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73553"
                           xFract="0.08791655"
                           y3="0.48876"
                           yFract="0.10897367"
                           z3="9.42121"
                           zFract="0.44126753"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02382"
                           xFract="0.08791675"
                           y3="2.73132"
                           yFract="0.60897367"
                           z3="9.57949"
                           zFract="0.44126767"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.3218"
                           xFract="0.58791771"
                           y3="0.48876"
                           yFract="0.10897367"
                           z3="9.57949"
                           zFract="0.44126765"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61009"
                           xFract="0.58791791"
                           y3="2.73132"
                           yFract="0.60897367"
                           z3="9.73777"
                           zFract="0.44126779"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06223"
                           xFract="0.13931567"
                           y3="0.59466"
                           yFract="0.13258508"
                           z3="5.35915"
                           zFract="0.2486235"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35052"
                           xFract="0.13931586"
                           y3="2.83722"
                           yFract="0.63258508"
                           z3="5.51743"
                           zFract="0.24862364"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64849"
                           xFract="0.6393149"
                           y3="0.59466"
                           yFract="0.13258508"
                           z3="5.51743"
                           zFract="0.24862366"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93678"
                           xFract="0.63931509"
                           y3="2.83722"
                           yFract="0.63258508"
                           z3="5.67571"
                           zFract="0.24862379"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15088"
                           xFract="0.27097138"
                           y3="1.30428"
                           yFract="0.29080158"
                           z3="7.54305"
                           zFract="0.34726704"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43917"
                           xFract="0.27097157"
                           y3="3.54684"
                           yFract="0.79080158"
                           z3="7.70133"
                           zFract="0.34726717"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73714"
                           xFract="0.7709706"
                           y3="1.30428"
                           yFract="0.29080158"
                           z3="7.70133"
                           zFract="0.34726719"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02543"
                           xFract="0.7709708"
                           y3="3.54684"
                           yFract="0.79080158"
                           z3="7.8596"
                           zFract="0.34726686"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.50952"
                           xFract="0.28299798"
                           y3="0.07956"
                           yFract="0.01773866"
                           z3="8.98784"
                           zFract="0.41928436"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.79781"
                           xFract="0.28299817"
                           y3="2.32212"
                           yFract="0.51773866"
                           z3="9.14612"
                           zFract="0.4192845"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.09579"
                           xFract="0.78299914"
                           y3="0.07956"
                           yFract="0.01773866"
                           z3="9.14612"
                           zFract="0.41928449"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38408"
                           xFract="0.78299933"
                           y3="2.32212"
                           yFract="0.51773866"
                           z3="9.3044"
                           zFract="0.41928463"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73607"
                           xFract="0.0880676"
                           y3="0.48834"
                           yFract="0.10888003"
                           z3="9.42117"
                           zFract="0.44126479"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02435"
                           xFract="0.08806586"
                           y3="2.7309"
                           yFract="0.60888003"
                           z3="9.57945"
                           zFract="0.44126495"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32233"
                           xFract="0.58806682"
                           y3="0.48834"
                           yFract="0.10888003"
                           z3="9.57945"
                           zFract="0.44126494"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61062"
                           xFract="0.58806702"
                           y3="2.7309"
                           yFract="0.60888003"
                           z3="9.73772"
                           zFract="0.44126461"/>
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                  <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"/>
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                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.0618"
                           xFract="0.13923032"
                           y3="0.59468"
                           yFract="0.13258954"
                           z3="5.35828"
                           zFract="0.24858369"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35009"
                           xFract="0.13923051"
                           y3="2.83724"
                           yFract="0.63258954"
                           z3="5.51656"
                           zFract="0.24858383"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64806"
                           xFract="0.63922954"
                           y3="0.59468"
                           yFract="0.13258954"
                           z3="5.51656"
                           zFract="0.24858384"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93635"
                           xFract="0.63922974"
                           y3="2.83724"
                           yFract="0.63258954"
                           z3="5.67484"
                           zFract="0.24858398"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14967"
                           xFract="0.27060529"
                           y3="1.30547"
                           yFract="0.29106691"
                           z3="7.54389"
                           zFract="0.34730815"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43796"
                           xFract="0.27060548"
                           y3="3.54803"
                           yFract="0.79106691"
                           z3="7.70217"
                           zFract="0.34730828"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73593"
                           xFract="0.77060451"
                           y3="1.30547"
                           yFract="0.29106691"
                           z3="7.70217"
                           zFract="0.3473083"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02422"
                           xFract="0.77060471"
                           y3="3.54803"
                           yFract="0.79106691"
                           z3="7.86045"
                           zFract="0.34730844"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51019"
                           xFract="0.28307864"
                           y3="0.0800"
                           yFract="0.01783676"
                           z3="8.98843"
                           zFract="0.41930951"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.79848"
                           xFract="0.28307884"
                           y3="2.32256"
                           yFract="0.51783676"
                           z3="9.14671"
                           zFract="0.41930965"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.09646"
                           xFract="0.7830798"
                           y3="0.0800"
                           yFract="0.01783676"
                           z3="9.14671"
                           zFract="0.41930964"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38475"
                           xFract="0.78308"
                           y3="2.32256"
                           yFract="0.51783676"
                           z3="9.30499"
                           zFract="0.41930978"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73713"
                           xFract="0.08836804"
                           y3="0.48748"
                           yFract="0.10868828"
                           z3="9.42108"
                           zFract="0.44125892"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02542"
                           xFract="0.08836823"
                           y3="2.73004"
                           yFract="0.60868828"
                           z3="9.57936"
                           zFract="0.44125906"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32339"
                           xFract="0.58836727"
                           y3="0.48748"
                           yFract="0.10868828"
                           z3="9.57936"
                           zFract="0.44125907"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61168"
                           xFract="0.58836746"
                           y3="2.73004"
                           yFract="0.60868828"
                           z3="9.73763"
                           zFract="0.44125874"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.0621"
                           xFract="0.13928943"
                           y3="0.59467"
                           yFract="0.13258731"
                           z3="5.3589"
                           zFract="0.24861207"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35039"
                           xFract="0.13928962"
                           y3="2.83723"
                           yFract="0.63258731"
                           z3="5.51718"
                           zFract="0.24861221"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64837"
                           xFract="0.63929059"
                           y3="0.59467"
                           yFract="0.13258731"
                           z3="5.51718"
                           zFract="0.2486122"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93666"
                           xFract="0.63929078"
                           y3="2.83723"
                           yFract="0.63258731"
                           z3="5.67545"
                           zFract="0.24861186"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15053"
                           xFract="0.27086595"
                           y3="1.30462"
                           yFract="0.29087739"
                           z3="7.54329"
                           zFract="0.34727879"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43882"
                           xFract="0.27086614"
                           y3="3.54718"
                           yFract="0.79087739"
                           z3="7.70157"
                           zFract="0.34727893"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73679"
                           xFract="0.77086518"
                           y3="1.30462"
                           yFract="0.29087739"
                           z3="7.70157"
                           zFract="0.34727895"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02508"
                           xFract="0.77086537"
                           y3="3.54718"
                           yFract="0.79087739"
                           z3="7.85985"
                           zFract="0.34727909"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.50972"
                           xFract="0.28302221"
                           y3="0.07969"
                           yFract="0.01776764"
                           z3="8.98801"
                           zFract="0.41929158"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.79801"
                           xFract="0.2830224"
                           y3="2.32225"
                           yFract="0.51776764"
                           z3="9.14629"
                           zFract="0.41929172"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.09598"
                           xFract="0.78302143"
                           y3="0.07969"
                           yFract="0.01776764"
                           z3="9.14629"
                           zFract="0.41929174"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38427"
                           xFract="0.78302163"
                           y3="2.32225"
                           yFract="0.51776764"
                           z3="9.30457"
                           zFract="0.41929188"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73637"
                           xFract="0.08815336"
                           y3="0.48809"
                           yFract="0.10882429"
                           z3="9.42114"
                           zFract="0.44126292"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02466"
                           xFract="0.08815355"
                           y3="2.73065"
                           yFract="0.60882429"
                           z3="9.57942"
                           zFract="0.44126306"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32264"
                           xFract="0.58815452"
                           y3="0.48809"
                           yFract="0.10882429"
                           z3="9.57942"
                           zFract="0.44126305"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61093"
                           xFract="0.58815471"
                           y3="2.73065"
                           yFract="0.60882429"
                           z3="9.7377"
                           zFract="0.44126319"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06153"
                           xFract="0.13916701"
                           y3="0.59478"
                           yFract="0.13261184"
                           z3="5.35867"
                           zFract="0.24860269"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34982"
                           xFract="0.1391672"
                           y3="2.83734"
                           yFract="0.63261184"
                           z3="5.51695"
                           zFract="0.24860283"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6478"
                           xFract="0.63916817"
                           y3="0.59478"
                           yFract="0.13261184"
                           z3="5.51695"
                           zFract="0.24860281"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93609"
                           xFract="0.63916836"
                           y3="2.83734"
                           yFract="0.63261184"
                           z3="5.67523"
                           zFract="0.24860295"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1494"
                           xFract="0.27048867"
                           y3="1.30605"
                           yFract="0.29119622"
                           z3="7.54469"
                           zFract="0.34734568"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43769"
                           xFract="0.27048886"
                           y3="3.54861"
                           yFract="0.79119622"
                           z3="7.70297"
                           zFract="0.34734581"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73566"
                           xFract="0.7704879"
                           y3="1.30605"
                           yFract="0.29119622"
                           z3="7.70297"
                           zFract="0.34734583"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02395"
                           xFract="0.77048809"
                           y3="3.54861"
                           yFract="0.79119622"
                           z3="7.86125"
                           zFract="0.34734597"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51086"
                           xFract="0.28323705"
                           y3="0.07974"
                           yFract="0.01777879"
                           z3="8.98763"
                           zFract="0.41927029"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.79915"
                           xFract="0.28323724"
                           y3="2.3223"
                           yFract="0.51777879"
                           z3="9.14591"
                           zFract="0.41927043"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.09713"
                           xFract="0.78323821"
                           y3="0.07974"
                           yFract="0.01777879"
                           z3="9.14591"
                           zFract="0.41927042"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38542"
                           xFract="0.7832384"
                           y3="2.3223"
                           yFract="0.51777879"
                           z3="9.30419"
                           zFract="0.41927056"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73703"
                           xFract="0.08835093"
                           y3="0.48746"
                           yFract="0.10868383"
                           z3="9.42113"
                           zFract="0.4412616"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02532"
                           xFract="0.08835112"
                           y3="2.73002"
                           yFract="0.60868383"
                           z3="9.57941"
                           zFract="0.44126174"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32329"
                           xFract="0.58835015"
                           y3="0.48746"
                           yFract="0.10868383"
                           z3="9.57941"
                           zFract="0.44126175"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61158"
                           xFract="0.58835035"
                           y3="2.73002"
                           yFract="0.60868383"
                           z3="9.73769"
                           zFract="0.44126189"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06125"
                           xFract="0.13910733"
                           y3="0.59483"
                           yFract="0.13262298"
                           z3="5.35856"
                           zFract="0.24859823"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34954"
                           xFract="0.13910752"
                           y3="2.83739"
                           yFract="0.63262298"
                           z3="5.51684"
                           zFract="0.24859837"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64752"
                           xFract="0.63910849"
                           y3="0.59483"
                           yFract="0.13262298"
                           z3="5.51684"
                           zFract="0.24859835"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93581"
                           xFract="0.63910868"
                           y3="2.83739"
                           yFract="0.63262298"
                           z3="5.67511"
                           zFract="0.24859802"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14884"
                           xFract="0.27030155"
                           y3="1.30676"
                           yFract="0.29135452"
                           z3="7.54539"
                           zFract="0.34737911"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43712"
                           xFract="0.27029981"
                           y3="3.54932"
                           yFract="0.79135452"
                           z3="7.70367"
                           zFract="0.34737928"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7351"
                           xFract="0.77030078"
                           y3="1.30676"
                           yFract="0.29135452"
                           z3="7.70367"
                           zFract="0.34737926"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02339"
                           xFract="0.77030097"
                           y3="3.54932"
                           yFract="0.79135452"
                           z3="7.86194"
                           zFract="0.34737893"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51143"
                           xFract="0.28334391"
                           y3="0.07977"
                           yFract="0.01778548"
                           z3="8.98745"
                           zFract="0.41926011"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.79972"
                           xFract="0.28334411"
                           y3="2.32233"
                           yFract="0.51778548"
                           z3="9.14572"
                           zFract="0.41925978"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.0977"
                           xFract="0.78334507"
                           y3="0.07977"
                           yFract="0.01778548"
                           z3="9.14572"
                           zFract="0.41925976"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38598"
                           xFract="0.78334333"
                           y3="2.32233"
                           yFract="0.51778548"
                           z3="9.3040"
                           zFract="0.41925993"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73735"
                           xFract="0.08844722"
                           y3="0.48715"
                           yFract="0.10861471"
                           z3="9.42113"
                           zFract="0.44126119"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02564"
                           xFract="0.08844742"
                           y3="2.72971"
                           yFract="0.60861471"
                           z3="9.5794"
                           zFract="0.44126086"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32362"
                           xFract="0.58844838"
                           y3="0.48715"
                           yFract="0.10861471"
                           z3="9.5794"
                           zFract="0.44126085"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.6119"
                           xFract="0.58844664"
                           y3="2.72971"
                           yFract="0.60861471"
                           z3="9.73768"
                           zFract="0.44126101"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06069"
                           xFract="0.13898573"
                           y3="0.59495"
                           yFract="0.13264974"
                           z3="5.35833"
                           zFract="0.2485888"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34898"
                           xFract="0.13898593"
                           y3="2.83751"
                           yFract="0.63264974"
                           z3="5.51661"
                           zFract="0.24858894"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64695"
                           xFract="0.63898496"
                           y3="0.59495"
                           yFract="0.13264974"
                           z3="5.51661"
                           zFract="0.24858895"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93524"
                           xFract="0.63898515"
                           y3="2.83751"
                           yFract="0.63264974"
                           z3="5.67489"
                           zFract="0.24858909"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14771"
                           xFract="0.26992538"
                           y3="1.30818"
                           yFract="0.29167113"
                           z3="7.54678"
                           zFract="0.34744554"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4360"
                           xFract="0.26992557"
                           y3="3.55074"
                           yFract="0.79167113"
                           z3="7.70505"
                           zFract="0.34744521"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73398"
                           xFract="0.76992654"
                           y3="1.30818"
                           yFract="0.29167113"
                           z3="7.70505"
                           zFract="0.34744519"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02226"
                           xFract="0.7699248"
                           y3="3.55074"
                           yFract="0.79167113"
                           z3="7.86333"
                           zFract="0.34744536"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51257"
                           xFract="0.28355765"
                           y3="0.07983"
                           yFract="0.01779885"
                           z3="8.98707"
                           zFract="0.41923881"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80086"
                           xFract="0.28355784"
                           y3="2.32239"
                           yFract="0.51779885"
                           z3="9.14535"
                           zFract="0.41923894"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.09883"
                           xFract="0.78355687"
                           y3="0.07983"
                           yFract="0.01779885"
                           z3="9.14535"
                           zFract="0.41923896"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38712"
                           xFract="0.78355707"
                           y3="2.32239"
                           yFract="0.51779885"
                           z3="9.30362"
                           zFract="0.41923863"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.7380"
                           xFract="0.08864174"
                           y3="0.48653"
                           yFract="0.10847647"
                           z3="9.42111"
                           zFract="0.44125941"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02629"
                           xFract="0.08864194"
                           y3="2.72909"
                           yFract="0.60847647"
                           z3="9.57939"
                           zFract="0.44125955"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32427"
                           xFract="0.5886429"
                           y3="0.48653"
                           yFract="0.10847647"
                           z3="9.57939"
                           zFract="0.44125953"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61256"
                           xFract="0.5886431"
                           y3="2.72909"
                           yFract="0.60847647"
                           z3="9.73767"
                           zFract="0.44125967"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06082"
                           xFract="0.1390142"
                           y3="0.59492"
                           yFract="0.13264305"
                           z3="5.35839"
                           zFract="0.2485913"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34911"
                           xFract="0.13901439"
                           y3="2.83748"
                           yFract="0.63264305"
                           z3="5.51666"
                           zFract="0.24859097"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64708"
                           xFract="0.63901343"
                           y3="0.59492"
                           yFract="0.13264305"
                           z3="5.51666"
                           zFract="0.24859098"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93537"
                           xFract="0.63901362"
                           y3="2.83748"
                           yFract="0.63264305"
                           z3="5.67494"
                           zFract="0.24859112"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14797"
                           xFract="0.2700123"
                           y3="1.30785"
                           yFract="0.29159755"
                           z3="7.54646"
                           zFract="0.34743025"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43626"
                           xFract="0.27001249"
                           y3="3.55041"
                           yFract="0.79159755"
                           z3="7.70473"
                           zFract="0.34742992"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73424"
                           xFract="0.77001346"
                           y3="1.30785"
                           yFract="0.29159755"
                           z3="7.70473"
                           zFract="0.3474299"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02253"
                           xFract="0.77001365"
                           y3="3.55041"
                           yFract="0.79159755"
                           z3="7.86301"
                           zFract="0.34743004"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51231"
                           xFract="0.2835096"
                           y3="0.07981"
                           yFract="0.0177944"
                           z3="8.98716"
                           zFract="0.41924383"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.8006"
                           xFract="0.28350979"
                           y3="2.32237"
                           yFract="0.5177944"
                           z3="9.14543"
                           zFract="0.4192435"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.09857"
                           xFract="0.78350883"
                           y3="0.07981"
                           yFract="0.0177944"
                           z3="9.14543"
                           zFract="0.41924351"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38686"
                           xFract="0.78350902"
                           y3="2.32237"
                           yFract="0.5177944"
                           z3="9.30371"
                           zFract="0.41924365"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73785"
                           xFract="0.08859609"
                           y3="0.48668"
                           yFract="0.10850992"
                           z3="9.42112"
                           zFract="0.44126006"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02614"
                           xFract="0.08859628"
                           y3="2.72924"
                           yFract="0.60850992"
                           z3="9.57939"
                           zFract="0.44125973"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32412"
                           xFract="0.58859725"
                           y3="0.48668"
                           yFract="0.10850992"
                           z3="9.57939"
                           zFract="0.44125972"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.6124"
                           xFract="0.58859551"
                           y3="2.72924"
                           yFract="0.60850992"
                           z3="9.73767"
                           zFract="0.44125988"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.06049"
                           xFract="0.13893929"
                           y3="0.59502"
                           yFract="0.13266535"
                           z3="5.3592"
                           zFract="0.24863028"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34878"
                           xFract="0.13893949"
                           y3="2.83758"
                           yFract="0.63266535"
                           z3="5.51748"
                           zFract="0.24863042"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64675"
                           xFract="0.63893852"
                           y3="0.59502"
                           yFract="0.13266535"
                           z3="5.51748"
                           zFract="0.24863043"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93504"
                           xFract="0.63893871"
                           y3="2.83758"
                           yFract="0.63266535"
                           z3="5.67576"
                           zFract="0.24863057"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14769"
                           xFract="0.26986376"
                           y3="1.3087"
                           yFract="0.29178706"
                           z3="7.54673"
                           zFract="0.34744237"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43598"
                           xFract="0.26986396"
                           y3="3.55126"
                           yFract="0.79178706"
                           z3="7.70501"
                           zFract="0.34744251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73396"
                           xFract="0.76986492"
                           y3="1.3087"
                           yFract="0.29178706"
                           z3="7.70501"
                           zFract="0.34744249"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02225"
                           xFract="0.76986512"
                           y3="3.55126"
                           yFract="0.79178706"
                           z3="7.86329"
                           zFract="0.34744263"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51241"
                           xFract="0.28350006"
                           y3="0.08007"
                           yFract="0.01785237"
                           z3="8.98702"
                           zFract="0.41923651"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.8007"
                           xFract="0.28350025"
                           y3="2.32263"
                           yFract="0.51785237"
                           z3="9.14529"
                           zFract="0.41923618"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.09868"
                           xFract="0.78350122"
                           y3="0.08007"
                           yFract="0.01785237"
                           z3="9.14529"
                           zFract="0.41923616"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38696"
                           xFract="0.78349948"
                           y3="2.32263"
                           yFract="0.51785237"
                           z3="9.30357"
                           zFract="0.41923633"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73827"
                           xFract="0.08871949"
                           y3="0.4863"
                           yFract="0.10842519"
                           z3="9.42103"
                           zFract="0.44125524"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02656"
                           xFract="0.08871968"
                           y3="2.72886"
                           yFract="0.60842519"
                           z3="9.57931"
                           zFract="0.44125538"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32454"
                           xFract="0.58872065"
                           y3="0.4863"
                           yFract="0.10842519"
                           z3="9.57931"
                           zFract="0.44125537"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61283"
                           xFract="0.58872084"
                           y3="2.72886"
                           yFract="0.60842519"
                           z3="9.73759"
                           zFract="0.44125551"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.05962"
                           xFract="0.13874111"
                           y3="0.59529"
                           yFract="0.13272555"
                           z3="5.36134"
                           zFract="0.24873324"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34791"
                           xFract="0.1387413"
                           y3="2.83785"
                           yFract="0.63272555"
                           z3="5.51961"
                           zFract="0.24873291"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64588"
                           xFract="0.63874034"
                           y3="0.59529"
                           yFract="0.13272555"
                           z3="5.51961"
                           zFract="0.24873292"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93417"
                           xFract="0.63874053"
                           y3="2.83785"
                           yFract="0.63272555"
                           z3="5.67789"
                           zFract="0.24873306"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14697"
                           xFract="0.26948023"
                           y3="1.3109"
                           yFract="0.29227758"
                           z3="7.54746"
                           zFract="0.34747519"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43525"
                           xFract="0.26947849"
                           y3="3.55346"
                           yFract="0.79227758"
                           z3="7.70574"
                           zFract="0.34747536"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73323"
                           xFract="0.76947946"
                           y3="1.3109"
                           yFract="0.29227758"
                           z3="7.70574"
                           zFract="0.34747535"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02152"
                           xFract="0.76947965"
                           y3="3.55346"
                           yFract="0.79227758"
                           z3="7.86402"
                           zFract="0.34747548"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51269"
                           xFract="0.28348089"
                           y3="0.08073"
                           yFract="0.01799952"
                           z3="8.98665"
                           zFract="0.41921715"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80098"
                           xFract="0.28348108"
                           y3="2.32329"
                           yFract="0.51799952"
                           z3="9.14493"
                           zFract="0.41921729"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.09895"
                           xFract="0.78348012"
                           y3="0.08073"
                           yFract="0.01799952"
                           z3="9.14493"
                           zFract="0.41921731"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38724"
                           xFract="0.78348031"
                           y3="2.32329"
                           yFract="0.51799952"
                           z3="9.30321"
                           zFract="0.41921744"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73937"
                           xFract="0.08903988"
                           y3="0.48533"
                           yFract="0.10820892"
                           z3="9.42081"
                           zFract="0.44124332"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02766"
                           xFract="0.08904007"
                           y3="2.72789"
                           yFract="0.60820892"
                           z3="9.57909"
                           zFract="0.44124346"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32563"
                           xFract="0.58903911"
                           y3="0.48533"
                           yFract="0.10820892"
                           z3="9.57909"
                           zFract="0.44124347"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61392"
                           xFract="0.5890393"
                           y3="2.72789"
                           yFract="0.60820892"
                           z3="9.73737"
                           zFract="0.44124361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.05946"
                           xFract="0.13870351"
                           y3="0.59535"
                           yFract="0.13273892"
                           z3="5.36177"
                           zFract="0.24875387"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34775"
                           xFract="0.13870371"
                           y3="2.83791"
                           yFract="0.63273892"
                           z3="5.52005"
                           zFract="0.24875401"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64572"
                           xFract="0.63870274"
                           y3="0.59535"
                           yFract="0.13273892"
                           z3="5.52005"
                           zFract="0.24875403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93401"
                           xFract="0.63870293"
                           y3="2.83791"
                           yFract="0.63273892"
                           z3="5.67833"
                           zFract="0.24875417"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14686"
                           xFract="0.26941454"
                           y3="1.3113"
                           yFract="0.29236676"
                           z3="7.54755"
                           zFract="0.34747909"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43515"
                           xFract="0.26941473"
                           y3="3.55386"
                           yFract="0.79236676"
                           z3="7.70582"
                           zFract="0.34747875"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73312"
                           xFract="0.76941376"
                           y3="1.3113"
                           yFract="0.29236676"
                           z3="7.70582"
                           zFract="0.34747877"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02141"
                           xFract="0.76941396"
                           y3="3.55386"
                           yFract="0.79236676"
                           z3="7.8641"
                           zFract="0.34747891"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51288"
                           xFract="0.28350874"
                           y3="0.08081"
                           yFract="0.01801736"
                           z3="8.98651"
                           zFract="0.41920987"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80117"
                           xFract="0.28350893"
                           y3="2.32337"
                           yFract="0.51801736"
                           z3="9.14479"
                           zFract="0.41921001"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.09915"
                           xFract="0.7835099"
                           y3="0.08081"
                           yFract="0.01801736"
                           z3="9.14479"
                           zFract="0.41920999"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38743"
                           xFract="0.78350816"
                           y3="2.32337"
                           yFract="0.51801736"
                           z3="9.30306"
                           zFract="0.41920969"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.7394"
                           xFract="0.08905568"
                           y3="0.48524"
                           yFract="0.10818886"
                           z3="9.42088"
                           zFract="0.44124668"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02768"
                           xFract="0.08905394"
                           y3="2.7278"
                           yFract="0.60818886"
                           z3="9.57915"
                           zFract="0.44124638"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32566"
                           xFract="0.5890549"
                           y3="0.48524"
                           yFract="0.10818886"
                           z3="9.57915"
                           zFract="0.44124636"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61395"
                           xFract="0.5890551"
                           y3="2.7278"
                           yFract="0.60818886"
                           z3="9.73743"
                           zFract="0.4412465"/>
                  </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"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.05897"
                           xFract="0.13858879"
                           y3="0.59553"
                           yFract="0.13277906"
                           z3="5.36308"
                           zFract="0.24881675"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34726"
                           xFract="0.13858898"
                           y3="2.83809"
                           yFract="0.63277906"
                           z3="5.52136"
                           zFract="0.24881689"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64524"
                           xFract="0.63858995"
                           y3="0.59553"
                           yFract="0.13277906"
                           z3="5.52136"
                           zFract="0.24881688"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93353"
                           xFract="0.63859014"
                           y3="2.83809"
                           yFract="0.63277906"
                           z3="5.67964"
                           zFract="0.24881702"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14653"
                           xFract="0.26921746"
                           y3="1.3125"
                           yFract="0.29263431"
                           z3="7.5478"
                           zFract="0.34748982"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43482"
                           xFract="0.26921766"
                           y3="3.55506"
                           yFract="0.79263431"
                           z3="7.70607"
                           zFract="0.34748949"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73279"
                           xFract="0.76921669"
                           y3="1.3125"
                           yFract="0.29263431"
                           z3="7.70607"
                           zFract="0.3474895"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02108"
                           xFract="0.76921688"
                           y3="3.55506"
                           yFract="0.79263431"
                           z3="7.86435"
                           zFract="0.34748964"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51347"
                           xFract="0.28359726"
                           y3="0.08104"
                           yFract="0.01806864"
                           z3="8.98607"
                           zFract="0.41918704"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80175"
                           xFract="0.28359552"
                           y3="2.3236"
                           yFract="0.51806864"
                           z3="9.14435"
                           zFract="0.41918721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.09973"
                           xFract="0.78359648"
                           y3="0.08104"
                           yFract="0.01806864"
                           z3="9.14435"
                           zFract="0.41918719"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38802"
                           xFract="0.78359668"
                           y3="2.3236"
                           yFract="0.51806864"
                           z3="9.30263"
                           zFract="0.41918733"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73948"
                           xFract="0.08910224"
                           y3="0.48496"
                           yFract="0.10812643"
                           z3="9.42106"
                           zFract="0.4412554"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02777"
                           xFract="0.08910243"
                           y3="2.72752"
                           yFract="0.60812643"
                           z3="9.57934"
                           zFract="0.44125554"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32574"
                           xFract="0.58910147"
                           y3="0.48496"
                           yFract="0.10812643"
                           z3="9.57934"
                           zFract="0.44125556"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61403"
                           xFract="0.58910166"
                           y3="2.72752"
                           yFract="0.60812643"
                           z3="9.73762"
                           zFract="0.4412557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.0580"
                           xFract="0.13836017"
                           y3="0.5959"
                           yFract="0.13286155"
                           z3="5.36571"
                           zFract="0.24894294"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34629"
                           xFract="0.13836036"
                           y3="2.83846"
                           yFract="0.63286155"
                           z3="5.52398"
                           zFract="0.24894261"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64427"
                           xFract="0.63836133"
                           y3="0.5959"
                           yFract="0.13286155"
                           z3="5.52398"
                           zFract="0.24894259"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93256"
                           xFract="0.63836152"
                           y3="2.83846"
                           yFract="0.63286155"
                           z3="5.68226"
                           zFract="0.24894273"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14588"
                           xFract="0.26882414"
                           y3="1.31491"
                           yFract="0.29317164"
                           z3="7.5483"
                           zFract="0.34751125"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43416"
                           xFract="0.2688224"
                           y3="3.55747"
                           yFract="0.79317164"
                           z3="7.70657"
                           zFract="0.34751094"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73214"
                           xFract="0.76882337"
                           y3="1.31491"
                           yFract="0.29317164"
                           z3="7.70657"
                           zFract="0.34751093"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02043"
                           xFract="0.76882356"
                           y3="3.55747"
                           yFract="0.79317164"
                           z3="7.86485"
                           zFract="0.34751107"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51463"
                           xFract="0.28377154"
                           y3="0.08149"
                           yFract="0.01816897"
                           z3="8.98521"
                           zFract="0.41914239"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80292"
                           xFract="0.28377173"
                           y3="2.32405"
                           yFract="0.51816897"
                           z3="9.14348"
                           zFract="0.41914206"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.1009"
                           xFract="0.7837727"
                           y3="0.08149"
                           yFract="0.01816897"
                           z3="9.14348"
                           zFract="0.41914204"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38919"
                           xFract="0.78377289"
                           y3="2.32405"
                           yFract="0.51816897"
                           z3="9.30176"
                           zFract="0.41914218"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73964"
                           xFract="0.08919426"
                           y3="0.48441"
                           yFract="0.1080038"
                           z3="9.42144"
                           zFract="0.44127378"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02793"
                           xFract="0.08919445"
                           y3="2.72697"
                           yFract="0.6080038"
                           z3="9.57972"
                           zFract="0.44127392"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32591"
                           xFract="0.58919542"
                           y3="0.48441"
                           yFract="0.1080038"
                           z3="9.57972"
                           zFract="0.4412739"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.6142"
                           xFract="0.58919561"
                           y3="2.72697"
                           yFract="0.6080038"
                           z3="9.73799"
                           zFract="0.44127357"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
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                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.05839"
                           xFract="0.13845223"
                           y3="0.59575"
                           yFract="0.13282811"
                           z3="5.36466"
                           zFract="0.24889256"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34668"
                           xFract="0.13845242"
                           y3="2.83831"
                           yFract="0.63282811"
                           z3="5.52294"
                           zFract="0.24889269"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64465"
                           xFract="0.63845145"
                           y3="0.59575"
                           yFract="0.13282811"
                           z3="5.52294"
                           zFract="0.24889271"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93294"
                           xFract="0.63845165"
                           y3="2.83831"
                           yFract="0.63282811"
                           z3="5.68122"
                           zFract="0.24889285"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14614"
                           xFract="0.26898103"
                           y3="1.31395"
                           yFract="0.2929576"
                           z3="7.5481"
                           zFract="0.34750267"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43442"
                           xFract="0.26897929"
                           y3="3.55651"
                           yFract="0.7929576"
                           z3="7.70638"
                           zFract="0.34750284"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7324"
                           xFract="0.76898025"
                           y3="1.31395"
                           yFract="0.2929576"
                           z3="7.70638"
                           zFract="0.34750282"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02069"
                           xFract="0.76898045"
                           y3="3.55651"
                           yFract="0.7929576"
                           z3="7.86465"
                           zFract="0.34750249"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51417"
                           xFract="0.2837026"
                           y3="0.08131"
                           yFract="0.01812883"
                           z3="8.98555"
                           zFract="0.41916005"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80246"
                           xFract="0.28370279"
                           y3="2.32387"
                           yFract="0.51812883"
                           z3="9.14383"
                           zFract="0.41916019"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10043"
                           xFract="0.78370183"
                           y3="0.08131"
                           yFract="0.01812883"
                           z3="9.14383"
                           zFract="0.4191602"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38872"
                           xFract="0.78370202"
                           y3="2.32387"
                           yFract="0.51812883"
                           z3="9.3021"
                           zFract="0.41915987"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73958"
                           xFract="0.08915822"
                           y3="0.48463"
                           yFract="0.10805285"
                           z3="9.42129"
                           zFract="0.44126651"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02787"
                           xFract="0.08915842"
                           y3="2.72719"
                           yFract="0.60805285"
                           z3="9.57957"
                           zFract="0.44126665"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32584"
                           xFract="0.58915745"
                           y3="0.48463"
                           yFract="0.10805285"
                           z3="9.57957"
                           zFract="0.44126666"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61413"
                           xFract="0.58915764"
                           y3="2.72719"
                           yFract="0.60805285"
                           z3="9.73784"
                           zFract="0.44126633"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.05838"
                           xFract="0.13844474"
                           y3="0.5958"
                           yFract="0.13283926"
                           z3="5.36468"
                           zFract="0.24889344"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34667"
                           xFract="0.13844493"
                           y3="2.83836"
                           yFract="0.63283926"
                           z3="5.52295"
                           zFract="0.24889311"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64465"
                           xFract="0.6384459"
                           y3="0.5958"
                           yFract="0.13283926"
                           z3="5.52295"
                           zFract="0.2488931"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93293"
                           xFract="0.63844416"
                           y3="2.83836"
                           yFract="0.63283926"
                           z3="5.68123"
                           zFract="0.24889326"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14615"
                           xFract="0.26897963"
                           y3="1.31398"
                           yFract="0.29296429"
                           z3="7.54799"
                           zFract="0.3474974"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43444"
                           xFract="0.26897982"
                           y3="3.55654"
                           yFract="0.79296429"
                           z3="7.70627"
                           zFract="0.34749754"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73241"
                           xFract="0.76897885"
                           y3="1.31398"
                           yFract="0.29296429"
                           z3="7.70627"
                           zFract="0.34749756"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0207"
                           xFract="0.76897905"
                           y3="3.55654"
                           yFract="0.79296429"
                           z3="7.86455"
                           zFract="0.3474977"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51421"
                           xFract="0.28369478"
                           y3="0.08145"
                           yFract="0.01816005"
                           z3="8.98561"
                           zFract="0.41916253"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.8025"
                           xFract="0.28369498"
                           y3="2.32401"
                           yFract="0.51816005"
                           z3="9.14389"
                           zFract="0.41916267"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10047"
                           xFract="0.78369401"
                           y3="0.08145"
                           yFract="0.01816005"
                           z3="9.14389"
                           zFract="0.41916268"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38876"
                           xFract="0.7836942"
                           y3="2.32401"
                           yFract="0.51816005"
                           z3="9.30217"
                           zFract="0.41916282"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73951"
                           xFract="0.08914358"
                           y3="0.48464"
                           yFract="0.10805508"
                           z3="9.42136"
                           zFract="0.44127"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.0278"
                           xFract="0.08914377"
                           y3="2.7272"
                           yFract="0.60805508"
                           z3="9.57964"
                           zFract="0.44127014"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32578"
                           xFract="0.58914474"
                           y3="0.48464"
                           yFract="0.10805508"
                           z3="9.57964"
                           zFract="0.44127012"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61407"
                           xFract="0.58914493"
                           y3="2.7272"
                           yFract="0.60805508"
                           z3="9.73791"
                           zFract="0.44126979"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.05836"
                           xFract="0.13842755"
                           y3="0.59592"
                           yFract="0.13286601"
                           z3="5.36472"
                           zFract="0.24889519"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34665"
                           xFract="0.13842774"
                           y3="2.83848"
                           yFract="0.63286601"
                           z3="5.5230"
                           zFract="0.24889533"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64462"
                           xFract="0.63842677"
                           y3="0.59592"
                           yFract="0.13286601"
                           z3="5.5230"
                           zFract="0.24889534"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93291"
                           xFract="0.63842697"
                           y3="2.83848"
                           yFract="0.63286601"
                           z3="5.68127"
                           zFract="0.24889501"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14619"
                           xFract="0.26897736"
                           y3="1.31407"
                           yFract="0.29298436"
                           z3="7.54768"
                           zFract="0.34748252"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43448"
                           xFract="0.26897756"
                           y3="3.55663"
                           yFract="0.79298436"
                           z3="7.70596"
                           zFract="0.34748266"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73246"
                           xFract="0.76897852"
                           y3="1.31407"
                           yFract="0.29298436"
                           z3="7.70596"
                           zFract="0.34748265"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02075"
                           xFract="0.76897872"
                           y3="3.55663"
                           yFract="0.79298436"
                           z3="7.86424"
                           zFract="0.34748278"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51433"
                           xFract="0.28367134"
                           y3="0.08187"
                           yFract="0.01825369"
                           z3="8.9858"
                           zFract="0.41917044"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80262"
                           xFract="0.28367153"
                           y3="2.32443"
                           yFract="0.51825369"
                           z3="9.14408"
                           zFract="0.41917058"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10059"
                           xFract="0.78367056"
                           y3="0.08187"
                           yFract="0.01825369"
                           z3="9.14408"
                           zFract="0.41917059"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38888"
                           xFract="0.78367076"
                           y3="2.32443"
                           yFract="0.51825369"
                           z3="9.30235"
                           zFract="0.41917026"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73932"
                           xFract="0.08910463"
                           y3="0.48466"
                           yFract="0.10805954"
                           z3="9.42157"
                           zFract="0.44128041"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02761"
                           xFract="0.08910482"
                           y3="2.72722"
                           yFract="0.60805954"
                           z3="9.57984"
                           zFract="0.44128008"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32558"
                           xFract="0.58910385"
                           y3="0.48466"
                           yFract="0.10805954"
                           z3="9.57984"
                           zFract="0.4412801"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61387"
                           xFract="0.58910405"
                           y3="2.72722"
                           yFract="0.60805954"
                           z3="9.73812"
                           zFract="0.44128023"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.05831"
                           xFract="0.138389"
                           y3="0.59618"
                           yFract="0.13292398"
                           z3="5.3648"
                           zFract="0.24889867"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3466"
                           xFract="0.1383892"
                           y3="2.83874"
                           yFract="0.63292398"
                           z3="5.52308"
                           zFract="0.24889881"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64457"
                           xFract="0.63838823"
                           y3="0.59618"
                           yFract="0.13292398"
                           z3="5.52308"
                           zFract="0.24889882"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93286"
                           xFract="0.63838842"
                           y3="2.83874"
                           yFract="0.63292398"
                           z3="5.68136"
                           zFract="0.24889896"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14628"
                           xFract="0.26897477"
                           y3="1.31425"
                           yFract="0.29302449"
                           z3="7.54706"
                           zFract="0.34745273"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43457"
                           xFract="0.26897497"
                           y3="3.55681"
                           yFract="0.79302449"
                           z3="7.70534"
                           zFract="0.34745287"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73255"
                           xFract="0.76897593"
                           y3="1.31425"
                           yFract="0.29302449"
                           z3="7.70534"
                           zFract="0.34745285"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02084"
                           xFract="0.76897613"
                           y3="3.55681"
                           yFract="0.79302449"
                           z3="7.86362"
                           zFract="0.34745299"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51457"
                           xFract="0.28362333"
                           y3="0.08272"
                           yFract="0.01844321"
                           z3="8.98617"
                           zFract="0.41918577"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80286"
                           xFract="0.28362353"
                           y3="2.32528"
                           yFract="0.51844321"
                           z3="9.14445"
                           zFract="0.41918591"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10083"
                           xFract="0.78362256"
                           y3="0.08272"
                           yFract="0.01844321"
                           z3="9.14445"
                           zFract="0.41918593"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38912"
                           xFract="0.78362275"
                           y3="2.32528"
                           yFract="0.51844321"
                           z3="9.30273"
                           zFract="0.41918606"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73893"
                           xFract="0.08902478"
                           y3="0.4847"
                           yFract="0.10806846"
                           z3="9.42198"
                           zFract="0.4413008"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02722"
                           xFract="0.08902498"
                           y3="2.72726"
                           yFract="0.60806846"
                           z3="9.58026"
                           zFract="0.44130094"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32519"
                           xFract="0.58902401"
                           y3="0.4847"
                           yFract="0.10806846"
                           z3="9.58026"
                           zFract="0.44130096"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61348"
                           xFract="0.5890242"
                           y3="2.72726"
                           yFract="0.60806846"
                           z3="9.73853"
                           zFract="0.44130062"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.05821"
                           xFract="0.13831303"
                           y3="0.59669"
                           yFract="0.13303769"
                           z3="5.36497"
                           zFract="0.24890612"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3465"
                           xFract="0.13831322"
                           y3="2.83925"
                           yFract="0.63303769"
                           z3="5.52325"
                           zFract="0.24890626"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64448"
                           xFract="0.63831419"
                           y3="0.59669"
                           yFract="0.13303769"
                           z3="5.52325"
                           zFract="0.24890625"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93277"
                           xFract="0.63831438"
                           y3="2.83925"
                           yFract="0.63303769"
                           z3="5.68152"
                           zFract="0.24890591"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14646"
                           xFract="0.2689707"
                           y3="1.3146"
                           yFract="0.29310253"
                           z3="7.54582"
                           zFract="0.34739316"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43475"
                           xFract="0.26897089"
                           y3="3.55716"
                           yFract="0.79310253"
                           z3="7.7041"
                           zFract="0.3473933"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73272"
                           xFract="0.76896993"
                           y3="1.3146"
                           yFract="0.29310253"
                           z3="7.7041"
                           zFract="0.34739331"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02101"
                           xFract="0.76897012"
                           y3="3.55716"
                           yFract="0.79310253"
                           z3="7.86237"
                           zFract="0.34739298"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51505"
                           xFract="0.28352733"
                           y3="0.08442"
                           yFract="0.01882224"
                           z3="8.98692"
                           zFract="0.41921691"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80334"
                           xFract="0.28352752"
                           y3="2.32698"
                           yFract="0.51882224"
                           z3="9.1452"
                           zFract="0.41921705"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10131"
                           xFract="0.78352655"
                           y3="0.08442"
                           yFract="0.01882224"
                           z3="9.1452"
                           zFract="0.41921706"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.3896"
                           xFract="0.78352675"
                           y3="2.32698"
                           yFract="0.51882224"
                           z3="9.30348"
                           zFract="0.4192172"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73815"
                           xFract="0.08886399"
                           y3="0.48479"
                           yFract="0.10808852"
                           z3="9.42281"
                           zFract="0.44134204"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02644"
                           xFract="0.08886419"
                           y3="2.72735"
                           yFract="0.60808852"
                           z3="9.58108"
                           zFract="0.44134171"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32441"
                           xFract="0.58886322"
                           y3="0.48479"
                           yFract="0.10808852"
                           z3="9.58108"
                           zFract="0.44134172"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.6127"
                           xFract="0.58886341"
                           y3="2.72735"
                           yFract="0.60808852"
                           z3="9.73936"
                           zFract="0.44134186"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.05825"
                           xFract="0.13834186"
                           y3="0.5965"
                           yFract="0.13299533"
                           z3="5.36491"
                           zFract="0.2489035"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34654"
                           xFract="0.13834206"
                           y3="2.83906"
                           yFract="0.63299533"
                           z3="5.52318"
                           zFract="0.24890316"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64451"
                           xFract="0.63834109"
                           y3="0.5965"
                           yFract="0.13299533"
                           z3="5.52318"
                           zFract="0.24890318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9328"
                           xFract="0.63834128"
                           y3="2.83906"
                           yFract="0.63299533"
                           z3="5.68146"
                           zFract="0.24890332"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14639"
                           xFract="0.26897161"
                           y3="1.31447"
                           yFract="0.29307354"
                           z3="7.54629"
                           zFract="0.34741574"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43468"
                           xFract="0.2689718"
                           y3="3.55703"
                           yFract="0.79307354"
                           z3="7.70456"
                           zFract="0.34741541"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73266"
                           xFract="0.76897277"
                           y3="1.31447"
                           yFract="0.29307354"
                           z3="7.70456"
                           zFract="0.34741539"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02095"
                           xFract="0.76897296"
                           y3="3.55703"
                           yFract="0.79307354"
                           z3="7.86284"
                           zFract="0.34741553"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51487"
                           xFract="0.28356361"
                           y3="0.08378"
                           yFract="0.01867954"
                           z3="8.98664"
                           zFract="0.4192053"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80316"
                           xFract="0.2835638"
                           y3="2.32634"
                           yFract="0.51867954"
                           z3="9.14492"
                           zFract="0.41920544"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10113"
                           xFract="0.78356283"
                           y3="0.08378"
                           yFract="0.01867954"
                           z3="9.14492"
                           zFract="0.41920545"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38942"
                           xFract="0.78356303"
                           y3="2.32634"
                           yFract="0.51867954"
                           z3="9.30319"
                           zFract="0.41920512"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73844"
                           xFract="0.08892339"
                           y3="0.48476"
                           yFract="0.10808184"
                           z3="9.42249"
                           zFract="0.44132616"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02673"
                           xFract="0.08892358"
                           y3="2.72732"
                           yFract="0.60808184"
                           z3="9.58077"
                           zFract="0.4413263"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32471"
                           xFract="0.58892455"
                           y3="0.48476"
                           yFract="0.10808184"
                           z3="9.58077"
                           zFract="0.44132629"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.6130"
                           xFract="0.58892474"
                           y3="2.72732"
                           yFract="0.60808184"
                           z3="9.73905"
                           zFract="0.44132643"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.0582"
                           xFract="0.13830999"
                           y3="0.5967"
                           yFract="0.13303992"
                           z3="5.36478"
                           zFract="0.24889718"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34649"
                           xFract="0.13831018"
                           y3="2.83926"
                           yFract="0.63303992"
                           z3="5.52305"
                           zFract="0.24889684"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64447"
                           xFract="0.63831115"
                           y3="0.5967"
                           yFract="0.13303992"
                           z3="5.52305"
                           zFract="0.24889683"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93276"
                           xFract="0.63831134"
                           y3="2.83926"
                           yFract="0.63303992"
                           z3="5.68133"
                           zFract="0.24889697"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14648"
                           xFract="0.2689679"
                           y3="1.31466"
                           yFract="0.2931159"
                           z3="7.54632"
                           zFract="0.34741658"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43477"
                           xFract="0.2689681"
                           y3="3.55722"
                           yFract="0.7931159"
                           z3="7.70459"
                           zFract="0.34741624"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73274"
                           xFract="0.76896713"
                           y3="1.31466"
                           yFract="0.2931159"
                           z3="7.70459"
                           zFract="0.34741626"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02103"
                           xFract="0.76896732"
                           y3="3.55722"
                           yFract="0.7931159"
                           z3="7.86287"
                           zFract="0.3474164"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51485"
                           xFract="0.28349977"
                           y3="0.08432"
                           yFract="0.01879994"
                           z3="8.98689"
                           zFract="0.41921624"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80314"
                           xFract="0.28349996"
                           y3="2.32688"
                           yFract="0.51879994"
                           z3="9.14517"
                           zFract="0.41921638"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10112"
                           xFract="0.78350093"
                           y3="0.08432"
                           yFract="0.01879994"
                           z3="9.14517"
                           zFract="0.41921636"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38941"
                           xFract="0.78350112"
                           y3="2.32688"
                           yFract="0.51879994"
                           z3="9.30344"
                           zFract="0.41921603"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.7384"
                           xFract="0.08892232"
                           y3="0.4847"
                           yFract="0.10806846"
                           z3="9.42251"
                           zFract="0.44132732"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02669"
                           xFract="0.08892251"
                           y3="2.72726"
                           yFract="0.60806846"
                           z3="9.58079"
                           zFract="0.44132746"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32467"
                           xFract="0.58892348"
                           y3="0.4847"
                           yFract="0.10806846"
                           z3="9.58079"
                           zFract="0.44132745"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61296"
                           xFract="0.58892367"
                           y3="2.72726"
                           yFract="0.60806846"
                           z3="9.73907"
                           zFract="0.44132759"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.0582"
                           xFract="0.13830665"
                           y3="0.59673"
                           yFract="0.13304661"
                           z3="5.36476"
                           zFract="0.24889618"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34648"
                           xFract="0.13830491"
                           y3="2.83929"
                           yFract="0.63304661"
                           z3="5.52304"
                           zFract="0.24889635"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64446"
                           xFract="0.63830588"
                           y3="0.59673"
                           yFract="0.13304661"
                           z3="5.52304"
                           zFract="0.24889634"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93275"
                           xFract="0.63830607"
                           y3="2.83929"
                           yFract="0.63304661"
                           z3="5.68131"
                           zFract="0.248896"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14649"
                           xFract="0.26896762"
                           y3="1.31468"
                           yFract="0.29312036"
                           z3="7.54632"
                           zFract="0.34741651"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43478"
                           xFract="0.26896781"
                           y3="3.55724"
                           yFract="0.79312036"
                           z3="7.7046"
                           zFract="0.34741665"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73276"
                           xFract="0.76896878"
                           y3="1.31468"
                           yFract="0.29312036"
                           z3="7.7046"
                           zFract="0.34741664"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02104"
                           xFract="0.76896704"
                           y3="3.55724"
                           yFract="0.79312036"
                           z3="7.86287"
                           zFract="0.34741633"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51485"
                           xFract="0.28349199"
                           y3="0.08439"
                           yFract="0.01881555"
                           z3="8.98692"
                           zFract="0.41921754"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80314"
                           xFract="0.28349219"
                           y3="2.32695"
                           yFract="0.51881555"
                           z3="9.1452"
                           zFract="0.41921768"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10112"
                           xFract="0.78349315"
                           y3="0.08439"
                           yFract="0.01881555"
                           z3="9.1452"
                           zFract="0.41921766"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38941"
                           xFract="0.78349335"
                           y3="2.32695"
                           yFract="0.51881555"
                           z3="9.30348"
                           zFract="0.4192178"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.7384"
                           xFract="0.08892343"
                           y3="0.48469"
                           yFract="0.10806623"
                           z3="9.42251"
                           zFract="0.44132734"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02669"
                           xFract="0.08892362"
                           y3="2.72725"
                           yFract="0.60806623"
                           z3="9.58079"
                           zFract="0.44132748"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32466"
                           xFract="0.58892266"
                           y3="0.48469"
                           yFract="0.10806623"
                           z3="9.58079"
                           zFract="0.44132749"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61295"
                           xFract="0.58892285"
                           y3="2.72725"
                           yFract="0.60806623"
                           z3="9.73907"
                           zFract="0.44132763"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="1.05818"
                           xFract="0.13829612"
                           y3="0.59679"
                           yFract="0.13305999"
                           z3="5.36472"
                           zFract="0.24889425"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34647"
                           xFract="0.13829632"
                           y3="2.83935"
                           yFract="0.63305999"
                           z3="5.5230"
                           zFract="0.24889439"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64445"
                           xFract="0.63829728"
                           y3="0.59679"
                           yFract="0.13305999"
                           z3="5.5230"
                           zFract="0.24889438"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93274"
                           xFract="0.63829748"
                           y3="2.83935"
                           yFract="0.63305999"
                           z3="5.68128"
                           zFract="0.24889452"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14651"
                           xFract="0.26896593"
                           y3="1.31473"
                           yFract="0.29313151"
                           z3="7.54633"
                           zFract="0.34741684"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4348"
                           xFract="0.26896612"
                           y3="3.55729"
                           yFract="0.79313151"
                           z3="7.7046"
                           zFract="0.34741651"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73278"
                           xFract="0.76896709"
                           y3="1.31473"
                           yFract="0.29313151"
                           z3="7.7046"
                           zFract="0.3474165"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02107"
                           xFract="0.76896728"
                           y3="3.55729"
                           yFract="0.79313151"
                           z3="7.86288"
                           zFract="0.34741664"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51485"
                           xFract="0.28347533"
                           y3="0.08454"
                           yFract="0.01884899"
                           z3="8.98699"
                           zFract="0.41922059"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80314"
                           xFract="0.28347553"
                           y3="2.3271"
                           yFract="0.51884899"
                           z3="9.14527"
                           zFract="0.41922073"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10111"
                           xFract="0.78347456"
                           y3="0.08454"
                           yFract="0.01884899"
                           z3="9.14527"
                           zFract="0.41922074"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.3894"
                           xFract="0.78347475"
                           y3="2.3271"
                           yFract="0.51884899"
                           z3="9.30354"
                           zFract="0.41922041"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73839"
                           xFract="0.08892261"
                           y3="0.48468"
                           yFract="0.108064"
                           z3="9.42252"
                           zFract="0.44132786"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02668"
                           xFract="0.0889228"
                           y3="2.72724"
                           yFract="0.608064"
                           z3="9.58079"
                           zFract="0.44132752"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32465"
                           xFract="0.58892183"
                           y3="0.48468"
                           yFract="0.108064"
                           z3="9.58079"
                           zFract="0.44132754"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61294"
                           xFract="0.58892203"
                           y3="2.72724"
                           yFract="0.608064"
                           z3="9.73907"
                           zFract="0.44132768"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
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                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05813"
                           xFract="0.13826869"
                           y3="0.59695"
                           yFract="0.13309566"
                           z3="5.3646"
                           zFract="0.24888847"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34642"
                           xFract="0.13826888"
                           y3="2.83951"
                           yFract="0.63309566"
                           z3="5.52288"
                           zFract="0.24888861"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64439"
                           xFract="0.63826791"
                           y3="0.59695"
                           yFract="0.13309566"
                           z3="5.52288"
                           zFract="0.24888863"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93268"
                           xFract="0.63826811"
                           y3="2.83951"
                           yFract="0.63309566"
                           z3="5.68115"
                           zFract="0.24888829"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14657"
                           xFract="0.26895865"
                           y3="1.3149"
                           yFract="0.29316941"
                           z3="7.54644"
                           zFract="0.34742157"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43486"
                           xFract="0.26895884"
                           y3="3.55746"
                           yFract="0.79316941"
                           z3="7.70472"
                           zFract="0.34742171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73283"
                           xFract="0.76895787"
                           y3="1.3149"
                           yFract="0.29316941"
                           z3="7.70472"
                           zFract="0.34742173"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02112"
                           xFract="0.76895807"
                           y3="3.55746"
                           yFract="0.79316941"
                           z3="7.8630"
                           zFract="0.34742186"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51498"
                           xFract="0.28347381"
                           y3="0.08478"
                           yFract="0.0189025"
                           z3="8.98711"
                           zFract="0.41922547"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80327"
                           xFract="0.283474"
                           y3="2.32734"
                           yFract="0.5189025"
                           z3="9.14539"
                           zFract="0.41922561"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10124"
                           xFract="0.78347304"
                           y3="0.08478"
                           yFract="0.0189025"
                           z3="9.14539"
                           zFract="0.41922562"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38953"
                           xFract="0.78347323"
                           y3="2.32734"
                           yFract="0.5189025"
                           z3="9.30366"
                           zFract="0.41922529"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73829"
                           xFract="0.08890328"
                           y3="0.48468"
                           yFract="0.108064"
                           z3="9.42253"
                           zFract="0.44132862"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02658"
                           xFract="0.08890347"
                           y3="2.72724"
                           yFract="0.608064"
                           z3="9.5808"
                           zFract="0.44132828"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32456"
                           xFract="0.58890444"
                           y3="0.48468"
                           yFract="0.108064"
                           z3="9.5808"
                           zFract="0.44132827"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61285"
                           xFract="0.58890463"
                           y3="2.72724"
                           yFract="0.608064"
                           z3="9.73908"
                           zFract="0.44132841"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05797"
                           xFract="0.13818222"
                           y3="0.59745"
                           yFract="0.13320714"
                           z3="5.36423"
                           zFract="0.24887065"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34626"
                           xFract="0.13818242"
                           y3="2.84001"
                           yFract="0.63320714"
                           z3="5.52251"
                           zFract="0.24887079"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64423"
                           xFract="0.63818145"
                           y3="0.59745"
                           yFract="0.13320714"
                           z3="5.52251"
                           zFract="0.24887081"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93252"
                           xFract="0.63818164"
                           y3="2.84001"
                           yFract="0.63320714"
                           z3="5.68078"
                           zFract="0.24887047"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14672"
                           xFract="0.26893212"
                           y3="1.3154"
                           yFract="0.29328089"
                           z3="7.5468"
                           zFract="0.34743728"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43501"
                           xFract="0.26893231"
                           y3="3.55796"
                           yFract="0.79328089"
                           z3="7.70507"
                           zFract="0.34743695"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73299"
                           xFract="0.76893328"
                           y3="1.3154"
                           yFract="0.29328089"
                           z3="7.70507"
                           zFract="0.34743693"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02127"
                           xFract="0.76893154"
                           y3="3.55796"
                           yFract="0.79328089"
                           z3="7.86335"
                           zFract="0.3474371"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51538"
                           xFract="0.28347118"
                           y3="0.0855"
                           yFract="0.01906304"
                           z3="8.98747"
                           zFract="0.41924009"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80366"
                           xFract="0.28346944"
                           y3="2.32806"
                           yFract="0.51906304"
                           z3="9.14574"
                           zFract="0.41923978"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10164"
                           xFract="0.7834704"
                           y3="0.0855"
                           yFract="0.01906304"
                           z3="9.14574"
                           zFract="0.41923977"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.38993"
                           xFract="0.7834706"
                           y3="2.32806"
                           yFract="0.51906304"
                           z3="9.30402"
                           zFract="0.41923991"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73801"
                           xFract="0.08884581"
                           y3="0.48471"
                           yFract="0.10807069"
                           z3="9.42256"
                           zFract="0.44133079"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02629"
                           xFract="0.08884407"
                           y3="2.72727"
                           yFract="0.60807069"
                           z3="9.58083"
                           zFract="0.44133048"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32427"
                           xFract="0.58884504"
                           y3="0.48471"
                           yFract="0.10807069"
                           z3="9.58083"
                           zFract="0.44133047"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61256"
                           xFract="0.58884523"
                           y3="2.72727"
                           yFract="0.60807069"
                           z3="9.73911"
                           zFract="0.44133061"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05764"
                           xFract="0.13800736"
                           y3="0.59845"
                           yFract="0.1334301"
                           z3="5.36349"
                           zFract="0.24883505"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34593"
                           xFract="0.13800756"
                           y3="2.84101"
                           yFract="0.6334301"
                           z3="5.52176"
                           zFract="0.24883471"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64391"
                           xFract="0.63800852"
                           y3="0.59845"
                           yFract="0.1334301"
                           z3="5.52176"
                           zFract="0.2488347"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9322"
                           xFract="0.63800872"
                           y3="2.84101"
                           yFract="0.6334301"
                           z3="5.68004"
                           zFract="0.24883484"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14703"
                           xFract="0.2688821"
                           y3="1.31639"
                           yFract="0.29350162"
                           z3="7.5475"
                           zFract="0.34746774"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43532"
                           xFract="0.26888229"
                           y3="3.55895"
                           yFract="0.79350162"
                           z3="7.70578"
                           zFract="0.34746787"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7333"
                           xFract="0.76888326"
                           y3="1.31639"
                           yFract="0.29350162"
                           z3="7.70578"
                           zFract="0.34746786"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02158"
                           xFract="0.76888152"
                           y3="3.55895"
                           yFract="0.79350162"
                           z3="7.86405"
                           zFract="0.34746756"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51617"
                           xFract="0.28346398"
                           y3="0.08694"
                           yFract="0.0193841"
                           z3="8.98818"
                           zFract="0.41926888"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80446"
                           xFract="0.28346417"
                           y3="2.3295"
                           yFract="0.5193841"
                           z3="9.14646"
                           zFract="0.41926902"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10243"
                           xFract="0.7834632"
                           y3="0.08694"
                           yFract="0.0193841"
                           z3="9.14646"
                           zFract="0.41926903"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39072"
                           xFract="0.7834634"
                           y3="2.3295"
                           yFract="0.5193841"
                           z3="9.30474"
                           zFract="0.41926917"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73743"
                           xFract="0.08872813"
                           y3="0.48476"
                           yFract="0.10808184"
                           z3="9.42262"
                           zFract="0.44133521"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02572"
                           xFract="0.08872832"
                           y3="2.72732"
                           yFract="0.60808184"
                           z3="9.5809"
                           zFract="0.44133535"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.3237"
                           xFract="0.58872929"
                           y3="0.48476"
                           yFract="0.10808184"
                           z3="9.5809"
                           zFract="0.44133533"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61198"
                           xFract="0.58872755"
                           y3="2.72732"
                           yFract="0.60808184"
                           z3="9.73917"
                           zFract="0.44133503"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05749"
                           xFract="0.13792394"
                           y3="0.59894"
                           yFract="0.13353935"
                           z3="5.36313"
                           zFract="0.24881769"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34578"
                           xFract="0.13792414"
                           y3="2.8415"
                           yFract="0.63353935"
                           z3="5.5214"
                           zFract="0.24881735"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64375"
                           xFract="0.63792317"
                           y3="0.59894"
                           yFract="0.13353935"
                           z3="5.5214"
                           zFract="0.24881737"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93204"
                           xFract="0.63792336"
                           y3="2.8415"
                           yFract="0.63353935"
                           z3="5.67968"
                           zFract="0.24881751"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14718"
                           xFract="0.26885668"
                           y3="1.31688"
                           yFract="0.29361087"
                           z3="7.54784"
                           zFract="0.34748252"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43547"
                           xFract="0.26885687"
                           y3="3.55944"
                           yFract="0.79361087"
                           z3="7.70612"
                           zFract="0.34748265"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73345"
                           xFract="0.76885784"
                           y3="1.31688"
                           yFract="0.29361087"
                           z3="7.70612"
                           zFract="0.34748264"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02174"
                           xFract="0.76885803"
                           y3="3.55944"
                           yFract="0.79361087"
                           z3="7.8644"
                           zFract="0.34748278"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51655"
                           xFract="0.2834597"
                           y3="0.08764"
                           yFract="0.01954017"
                           z3="8.98853"
                           zFract="0.41928312"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80484"
                           xFract="0.28345989"
                           y3="2.3302"
                           yFract="0.51954017"
                           z3="9.14681"
                           zFract="0.41928325"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10282"
                           xFract="0.78346086"
                           y3="0.08764"
                           yFract="0.01954017"
                           z3="9.14681"
                           zFract="0.41928324"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39111"
                           xFract="0.78346105"
                           y3="2.3302"
                           yFract="0.51954017"
                           z3="9.30509"
                           zFract="0.41928338"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73715"
                           xFract="0.08867177"
                           y3="0.48478"
                           yFract="0.10808629"
                           z3="9.42265"
                           zFract="0.4413374"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02544"
                           xFract="0.08867197"
                           y3="2.72734"
                           yFract="0.60808629"
                           z3="9.58092"
                           zFract="0.44133706"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32342"
                           xFract="0.58867293"
                           y3="0.48478"
                           yFract="0.10808629"
                           z3="9.58092"
                           zFract="0.44133705"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61171"
                           xFract="0.58867313"
                           y3="2.72734"
                           yFract="0.60808629"
                           z3="9.7392"
                           zFract="0.44133719"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05733"
                           xFract="0.13785303"
                           y3="0.5993"
                           yFract="0.13361961"
                           z3="5.36324"
                           zFract="0.24882273"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34562"
                           xFract="0.13785322"
                           y3="2.84186"
                           yFract="0.63361961"
                           z3="5.52152"
                           zFract="0.24882287"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6436"
                           xFract="0.63785419"
                           y3="0.5993"
                           yFract="0.13361961"
                           z3="5.52152"
                           zFract="0.24882286"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93189"
                           xFract="0.63785438"
                           y3="2.84186"
                           yFract="0.63361961"
                           z3="5.6798"
                           zFract="0.248823"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1473"
                           xFract="0.26882323"
                           y3="1.31739"
                           yFract="0.29372458"
                           z3="7.54809"
                           zFract="0.34749311"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43559"
                           xFract="0.26882343"
                           y3="3.55995"
                           yFract="0.79372458"
                           z3="7.70637"
                           zFract="0.34749324"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73357"
                           xFract="0.76882439"
                           y3="1.31739"
                           yFract="0.29372458"
                           z3="7.70637"
                           zFract="0.34749323"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02185"
                           xFract="0.76882265"
                           y3="3.55995"
                           yFract="0.79372458"
                           z3="7.86465"
                           zFract="0.3474934"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51674"
                           xFract="0.28348644"
                           y3="0.08773"
                           yFract="0.01956023"
                           z3="8.98844"
                           zFract="0.41927817"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80503"
                           xFract="0.28348663"
                           y3="2.33029"
                           yFract="0.51956023"
                           z3="9.14672"
                           zFract="0.41927831"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.1030"
                           xFract="0.78348566"
                           y3="0.08773"
                           yFract="0.01956023"
                           z3="9.14672"
                           zFract="0.41927833"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39129"
                           xFract="0.78348586"
                           y3="2.33029"
                           yFract="0.51956023"
                           z3="9.3050"
                           zFract="0.41927847"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73717"
                           xFract="0.08867675"
                           y3="0.48477"
                           yFract="0.10808406"
                           z3="9.42262"
                           zFract="0.44133594"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02546"
                           xFract="0.08867694"
                           y3="2.72733"
                           yFract="0.60808406"
                           z3="9.5809"
                           zFract="0.44133608"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32343"
                           xFract="0.58867598"
                           y3="0.48477"
                           yFract="0.10808406"
                           z3="9.5809"
                           zFract="0.44133609"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61172"
                           xFract="0.58867617"
                           y3="2.72733"
                           yFract="0.60808406"
                           z3="9.73918"
                           zFract="0.44133623"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05688"
                           xFract="0.13764608"
                           y3="0.60038"
                           yFract="0.13386041"
                           z3="5.36359"
                           zFract="0.24883873"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34517"
                           xFract="0.13764628"
                           y3="2.84294"
                           yFract="0.63386041"
                           z3="5.52187"
                           zFract="0.24883887"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64314"
                           xFract="0.63764531"
                           y3="0.60038"
                           yFract="0.13386041"
                           z3="5.52187"
                           zFract="0.24883888"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93143"
                           xFract="0.6376455"
                           y3="2.84294"
                           yFract="0.63386041"
                           z3="5.68015"
                           zFract="0.24883902"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14766"
                           xFract="0.26872291"
                           y3="1.31892"
                           yFract="0.29406571"
                           z3="7.54885"
                           zFract="0.34752534"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43595"
                           xFract="0.2687231"
                           y3="3.56148"
                           yFract="0.79406571"
                           z3="7.70713"
                           zFract="0.34752548"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73392"
                           xFract="0.76872213"
                           y3="1.31892"
                           yFract="0.29406571"
                           z3="7.70713"
                           zFract="0.3475255"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02221"
                           xFract="0.76872233"
                           y3="3.56148"
                           yFract="0.79406571"
                           z3="7.8654"
                           zFract="0.34752516"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.5173"
                           xFract="0.2835636"
                           y3="0.08801"
                           yFract="0.01962266"
                           z3="8.98817"
                           zFract="0.41926336"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80559"
                           xFract="0.2835638"
                           y3="2.33057"
                           yFract="0.51962266"
                           z3="9.14645"
                           zFract="0.4192635"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10356"
                           xFract="0.78356283"
                           y3="0.08801"
                           yFract="0.01962266"
                           z3="9.14645"
                           zFract="0.41926351"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39185"
                           xFract="0.78356302"
                           y3="2.33057"
                           yFract="0.51962266"
                           z3="9.30472"
                           zFract="0.41926318"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73722"
                           xFract="0.08868975"
                           y3="0.48474"
                           yFract="0.10807738"
                           z3="9.42255"
                           zFract="0.44133255"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02551"
                           xFract="0.08868994"
                           y3="2.7273"
                           yFract="0.60807738"
                           z3="9.58083"
                           zFract="0.44133268"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32349"
                           xFract="0.58869091"
                           y3="0.48474"
                           yFract="0.10807738"
                           z3="9.58083"
                           zFract="0.44133267"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61177"
                           xFract="0.58868917"
                           y3="2.7273"
                           yFract="0.60807738"
                           z3="9.73911"
                           zFract="0.44133284"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05597"
                           xFract="0.13723026"
                           y3="0.60254"
                           yFract="0.134342"
                           z3="5.3643"
                           zFract="0.24887123"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34426"
                           xFract="0.13723045"
                           y3="2.8451"
                           yFract="0.634342"
                           z3="5.52257"
                           zFract="0.24887089"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64224"
                           xFract="0.63723142"
                           y3="0.60254"
                           yFract="0.134342"
                           z3="5.52257"
                           zFract="0.24887088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93052"
                           xFract="0.63722968"
                           y3="2.8451"
                           yFract="0.634342"
                           z3="5.68085"
                           zFract="0.24887105"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14838"
                           xFract="0.26852225"
                           y3="1.32198"
                           yFract="0.29474797"
                           z3="7.55036"
                           zFract="0.34758935"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43667"
                           xFract="0.26852245"
                           y3="3.56454"
                           yFract="0.79474797"
                           z3="7.70864"
                           zFract="0.34758949"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73464"
                           xFract="0.76852148"
                           y3="1.32198"
                           yFract="0.29474797"
                           z3="7.70864"
                           zFract="0.34758951"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02293"
                           xFract="0.76852167"
                           y3="3.56454"
                           yFract="0.79474797"
                           z3="7.86692"
                           zFract="0.34758964"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51841"
                           xFract="0.28371489"
                           y3="0.08858"
                           yFract="0.01974975"
                           z3="8.98763"
                           zFract="0.41923374"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.8067"
                           xFract="0.28371509"
                           y3="2.33114"
                           yFract="0.51974975"
                           z3="9.1459"
                           zFract="0.41923341"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10468"
                           xFract="0.78371605"
                           y3="0.08858"
                           yFract="0.01974975"
                           z3="9.1459"
                           zFract="0.4192334"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39297"
                           xFract="0.78371625"
                           y3="2.33114"
                           yFract="0.51974975"
                           z3="9.30418"
                           zFract="0.41923354"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73732"
                           xFract="0.08871575"
                           y3="0.48468"
                           yFract="0.108064"
                           z3="9.42241"
                           zFract="0.44132576"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02561"
                           xFract="0.08871594"
                           y3="2.72724"
                           yFract="0.608064"
                           z3="9.58069"
                           zFract="0.4413259"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32359"
                           xFract="0.58871691"
                           y3="0.48468"
                           yFract="0.108064"
                           z3="9.58069"
                           zFract="0.44132588"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61188"
                           xFract="0.5887171"
                           y3="2.72724"
                           yFract="0.608064"
                           z3="9.73896"
                           zFract="0.44132555"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05666"
                           xFract="0.13754691"
                           y3="0.60089"
                           yFract="0.13397412"
                           z3="5.36376"
                           zFract="0.24884653"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34495"
                           xFract="0.1375471"
                           y3="2.84345"
                           yFract="0.63397412"
                           z3="5.52204"
                           zFract="0.24884667"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64293"
                           xFract="0.63754807"
                           y3="0.60089"
                           yFract="0.13397412"
                           z3="5.52204"
                           zFract="0.24884665"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93122"
                           xFract="0.63754826"
                           y3="2.84345"
                           yFract="0.63397412"
                           z3="5.68031"
                           zFract="0.24884632"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14783"
                           xFract="0.2686747"
                           y3="1.31965"
                           yFract="0.29422847"
                           z3="7.54921"
                           zFract="0.34754061"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43612"
                           xFract="0.26867489"
                           y3="3.56221"
                           yFract="0.79422847"
                           z3="7.70749"
                           zFract="0.34754075"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7341"
                           xFract="0.76867586"
                           y3="1.31965"
                           yFract="0.29422847"
                           z3="7.70749"
                           zFract="0.34754073"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02238"
                           xFract="0.76867412"
                           y3="3.56221"
                           yFract="0.79422847"
                           z3="7.86577"
                           zFract="0.3475409"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51756"
                           xFract="0.28359832"
                           y3="0.08815"
                           yFract="0.01965388"
                           z3="8.98804"
                           zFract="0.41925625"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80585"
                           xFract="0.28359851"
                           y3="2.33071"
                           yFract="0.51965388"
                           z3="9.14632"
                           zFract="0.41925639"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10383"
                           xFract="0.78359948"
                           y3="0.08815"
                           yFract="0.01965388"
                           z3="9.14632"
                           zFract="0.41925637"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39212"
                           xFract="0.78359967"
                           y3="2.33071"
                           yFract="0.51965388"
                           z3="9.30459"
                           zFract="0.41925604"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73725"
                           xFract="0.08869666"
                           y3="0.48473"
                           yFract="0.10807515"
                           z3="9.42252"
                           zFract="0.44133106"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02554"
                           xFract="0.08869685"
                           y3="2.72729"
                           yFract="0.60807515"
                           z3="9.5808"
                           zFract="0.4413312"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32351"
                           xFract="0.58869589"
                           y3="0.48473"
                           yFract="0.10807515"
                           z3="9.5808"
                           zFract="0.44133122"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.6118"
                           xFract="0.58869608"
                           y3="2.72729"
                           yFract="0.60807515"
                           z3="9.73907"
                           zFract="0.44133088"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05661"
                           xFract="0.1375228"
                           y3="0.60102"
                           yFract="0.1340031"
                           z3="5.36381"
                           zFract="0.24884881"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3449"
                           xFract="0.137523"
                           y3="2.84358"
                           yFract="0.6340031"
                           z3="5.52209"
                           zFract="0.24884895"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64288"
                           xFract="0.63752396"
                           y3="0.60102"
                           yFract="0.1340031"
                           z3="5.52209"
                           zFract="0.24884894"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93117"
                           xFract="0.63752416"
                           y3="2.84358"
                           yFract="0.6340031"
                           z3="5.68037"
                           zFract="0.24884908"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14787"
                           xFract="0.26866244"
                           y3="1.31983"
                           yFract="0.2942686"
                           z3="7.54928"
                           zFract="0.34754349"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43616"
                           xFract="0.26866263"
                           y3="3.56239"
                           yFract="0.7942686"
                           z3="7.70756"
                           zFract="0.34754363"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73414"
                           xFract="0.7686636"
                           y3="1.31983"
                           yFract="0.2942686"
                           z3="7.70756"
                           zFract="0.34754362"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02243"
                           xFract="0.76866379"
                           y3="3.56239"
                           yFract="0.7942686"
                           z3="7.86583"
                           zFract="0.34754328"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51758"
                           xFract="0.28359663"
                           y3="0.0882"
                           yFract="0.01966503"
                           z3="8.98804"
                           zFract="0.41925611"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80587"
                           xFract="0.28359683"
                           y3="2.33076"
                           yFract="0.51966503"
                           z3="9.14632"
                           zFract="0.41925624"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10384"
                           xFract="0.78359586"
                           y3="0.0882"
                           yFract="0.01966503"
                           z3="9.14632"
                           zFract="0.41925626"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39213"
                           xFract="0.78359605"
                           y3="2.33076"
                           yFract="0.51966503"
                           z3="9.30459"
                           zFract="0.41925593"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.7373"
                           xFract="0.08870966"
                           y3="0.4847"
                           yFract="0.10806846"
                           z3="9.42249"
                           zFract="0.44132955"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02558"
                           xFract="0.08870792"
                           y3="2.72726"
                           yFract="0.60806846"
                           z3="9.58077"
                           zFract="0.44132972"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32356"
                           xFract="0.58870888"
                           y3="0.4847"
                           yFract="0.10806846"
                           z3="9.58077"
                           zFract="0.44132971"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61185"
                           xFract="0.58870908"
                           y3="2.72726"
                           yFract="0.60806846"
                           z3="9.73905"
                           zFract="0.44132984"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05647"
                           xFract="0.13745353"
                           y3="0.6014"
                           yFract="0.13408783"
                           z3="5.36397"
                           zFract="0.24885613"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34476"
                           xFract="0.13745373"
                           y3="2.84396"
                           yFract="0.63408783"
                           z3="5.52225"
                           zFract="0.24885627"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64273"
                           xFract="0.63745276"
                           y3="0.6014"
                           yFract="0.13408783"
                           z3="5.52225"
                           zFract="0.24885628"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93102"
                           xFract="0.63745295"
                           y3="2.84396"
                           yFract="0.63408783"
                           z3="5.68052"
                           zFract="0.24885595"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14801"
                           xFract="0.26862842"
                           y3="1.32038"
                           yFract="0.29439123"
                           z3="7.54948"
                           zFract="0.3475516"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4363"
                           xFract="0.26862861"
                           y3="3.56294"
                           yFract="0.79439123"
                           z3="7.70776"
                           zFract="0.34755174"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73427"
                           xFract="0.76862765"
                           y3="1.32038"
                           yFract="0.29439123"
                           z3="7.70776"
                           zFract="0.34755175"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02256"
                           xFract="0.76862784"
                           y3="3.56294"
                           yFract="0.79439123"
                           z3="7.86603"
                           zFract="0.34755142"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51762"
                           xFract="0.28358549"
                           y3="0.08837"
                           yFract="0.01970293"
                           z3="8.98804"
                           zFract="0.41925571"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80591"
                           xFract="0.28358568"
                           y3="2.33093"
                           yFract="0.51970293"
                           z3="9.14631"
                           zFract="0.41925537"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10388"
                           xFract="0.78358471"
                           y3="0.08837"
                           yFract="0.01970293"
                           z3="9.14631"
                           zFract="0.41925539"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39217"
                           xFract="0.78358491"
                           y3="2.33093"
                           yFract="0.51970293"
                           z3="9.30459"
                           zFract="0.41925553"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73744"
                           xFract="0.0887445"
                           y3="0.48463"
                           yFract="0.10805285"
                           z3="9.42242"
                           zFract="0.44132597"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02573"
                           xFract="0.08874469"
                           y3="2.72719"
                           yFract="0.60805285"
                           z3="9.58069"
                           zFract="0.44132563"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32371"
                           xFract="0.58874566"
                           y3="0.48463"
                           yFract="0.10805285"
                           z3="9.58069"
                           zFract="0.44132562"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.6120"
                           xFract="0.58874585"
                           y3="2.72719"
                           yFract="0.60805285"
                           z3="9.73897"
                           zFract="0.44132576"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05617"
                           xFract="0.13731002"
                           y3="0.60217"
                           yFract="0.13425951"
                           z3="5.36428"
                           zFract="0.24887032"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34446"
                           xFract="0.13731021"
                           y3="2.84473"
                           yFract="0.63425951"
                           z3="5.52256"
                           zFract="0.24887046"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64244"
                           xFract="0.63731118"
                           y3="0.60217"
                           yFract="0.13425951"
                           z3="5.52256"
                           zFract="0.24887045"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93073"
                           xFract="0.63731137"
                           y3="2.84473"
                           yFract="0.63425951"
                           z3="5.68084"
                           zFract="0.24887059"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14827"
                           xFract="0.26855763"
                           y3="1.32147"
                           yFract="0.29463426"
                           z3="7.54988"
                           zFract="0.34756789"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43656"
                           xFract="0.26855782"
                           y3="3.56403"
                           yFract="0.79463426"
                           z3="7.70816"
                           zFract="0.34756803"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73453"
                           xFract="0.76855686"
                           y3="1.32147"
                           yFract="0.29463426"
                           z3="7.70816"
                           zFract="0.34756804"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02282"
                           xFract="0.76855705"
                           y3="3.56403"
                           yFract="0.79463426"
                           z3="7.86644"
                           zFract="0.34756818"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.5177"
                           xFract="0.2835643"
                           y3="0.0887"
                           yFract="0.01977651"
                           z3="8.98803"
                           zFract="0.41925445"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80599"
                           xFract="0.2835645"
                           y3="2.33126"
                           yFract="0.51977651"
                           z3="9.14631"
                           zFract="0.41925459"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10396"
                           xFract="0.78356353"
                           y3="0.0887"
                           yFract="0.01977651"
                           z3="9.14631"
                           zFract="0.41925461"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39225"
                           xFract="0.78356372"
                           y3="2.33126"
                           yFract="0.51977651"
                           z3="9.30459"
                           zFract="0.41925474"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73774"
                           xFract="0.08881694"
                           y3="0.4845"
                           yFract="0.10802387"
                           z3="9.42227"
                           zFract="0.44131824"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02603"
                           xFract="0.08881713"
                           y3="2.72706"
                           yFract="0.60802387"
                           z3="9.58054"
                           zFract="0.44131791"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32401"
                           xFract="0.5888181"
                           y3="0.4845"
                           yFract="0.10802387"
                           z3="9.58054"
                           zFract="0.4413179"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.6123"
                           xFract="0.58881829"
                           y3="2.72706"
                           yFract="0.60802387"
                           z3="9.73882"
                           zFract="0.44131804"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05558"
                           xFract="0.13702603"
                           y3="0.6037"
                           yFract="0.13460063"
                           z3="5.36491"
                           zFract="0.24889917"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34387"
                           xFract="0.13702622"
                           y3="2.84626"
                           yFract="0.63460063"
                           z3="5.52319"
                           zFract="0.24889931"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64185"
                           xFract="0.63702719"
                           y3="0.6037"
                           yFract="0.13460063"
                           z3="5.52319"
                           zFract="0.2488993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.63702738"
                           y3="2.84626"
                           yFract="0.63460063"
                           z3="5.68147"
                           zFract="0.24889944"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1488"
                           xFract="0.26841687"
                           y3="1.32366"
                           yFract="0.29512254"
                           z3="7.55068"
                           zFract="0.34760042"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43708"
                           xFract="0.26841513"
                           y3="3.56622"
                           yFract="0.79512254"
                           z3="7.70896"
                           zFract="0.34760059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73506"
                           xFract="0.76841609"
                           y3="1.32366"
                           yFract="0.29512254"
                           z3="7.70896"
                           zFract="0.34760058"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02335"
                           xFract="0.76841629"
                           y3="3.56622"
                           yFract="0.79512254"
                           z3="7.86724"
                           zFract="0.34760071"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51786"
                           xFract="0.28352193"
                           y3="0.08936"
                           yFract="0.01992366"
                           z3="8.98802"
                           zFract="0.41925242"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80615"
                           xFract="0.28352213"
                           y3="2.33192"
                           yFract="0.51992366"
                           z3="9.1463"
                           zFract="0.41925256"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10413"
                           xFract="0.78352309"
                           y3="0.08936"
                           yFract="0.01992366"
                           z3="9.1463"
                           zFract="0.41925254"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39241"
                           xFract="0.78352135"
                           y3="2.33192"
                           yFract="0.51992366"
                           z3="9.30458"
                           zFract="0.41925271"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73834"
                           xFract="0.08896403"
                           y3="0.48422"
                           yFract="0.10796144"
                           z3="9.42196"
                           zFract="0.44130236"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02663"
                           xFract="0.08896422"
                           y3="2.72678"
                           yFract="0.60796144"
                           z3="9.58024"
                           zFract="0.4413025"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.3246"
                           xFract="0.58896326"
                           y3="0.48422"
                           yFract="0.10796144"
                           z3="9.58024"
                           zFract="0.44130252"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61289"
                           xFract="0.58896345"
                           y3="2.72678"
                           yFract="0.60796144"
                           z3="9.73852"
                           zFract="0.44130266"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05595"
                           xFract="0.13720196"
                           y3="0.60276"
                           yFract="0.13439105"
                           z3="5.36453"
                           zFract="0.24888176"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34424"
                           xFract="0.13720215"
                           y3="2.84532"
                           yFract="0.63439105"
                           z3="5.5228"
                           zFract="0.24888143"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64221"
                           xFract="0.63720118"
                           y3="0.60276"
                           yFract="0.13439105"
                           z3="5.5228"
                           zFract="0.24888144"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9305"
                           xFract="0.63720138"
                           y3="2.84532"
                           yFract="0.63439105"
                           z3="5.68108"
                           zFract="0.24888158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14847"
                           xFract="0.268503"
                           y3="1.32231"
                           yFract="0.29482154"
                           z3="7.55019"
                           zFract="0.34758053"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43676"
                           xFract="0.2685032"
                           y3="3.56487"
                           yFract="0.79482154"
                           z3="7.70847"
                           zFract="0.34758066"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73474"
                           xFract="0.76850416"
                           y3="1.32231"
                           yFract="0.29482154"
                           z3="7.70847"
                           zFract="0.34758065"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02303"
                           xFract="0.76850436"
                           y3="3.56487"
                           yFract="0.79482154"
                           z3="7.86674"
                           zFract="0.34758032"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51776"
                           xFract="0.28354703"
                           y3="0.08896"
                           yFract="0.01983447"
                           z3="8.98803"
                           zFract="0.41925385"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80605"
                           xFract="0.28354722"
                           y3="2.33152"
                           yFract="0.51983447"
                           z3="9.1463"
                           zFract="0.41925351"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10403"
                           xFract="0.78354819"
                           y3="0.08896"
                           yFract="0.01983447"
                           z3="9.1463"
                           zFract="0.4192535"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39231"
                           xFract="0.78354645"
                           y3="2.33152"
                           yFract="0.51983447"
                           z3="9.30458"
                           zFract="0.41925367"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73797"
                           xFract="0.08887362"
                           y3="0.48439"
                           yFract="0.10799934"
                           z3="9.42215"
                           zFract="0.44131211"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02626"
                           xFract="0.08887381"
                           y3="2.72695"
                           yFract="0.60799934"
                           z3="9.58043"
                           zFract="0.44131225"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32424"
                           xFract="0.58887478"
                           y3="0.48439"
                           yFract="0.10799934"
                           z3="9.58043"
                           zFract="0.44131223"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61252"
                           xFract="0.58887304"
                           y3="2.72695"
                           yFract="0.60799934"
                           z3="9.7387"
                           zFract="0.44131193"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05595"
                           xFract="0.13719307"
                           y3="0.60284"
                           yFract="0.13440889"
                           z3="5.36458"
                           zFract="0.24888398"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34424"
                           xFract="0.13719327"
                           y3="2.8454"
                           yFract="0.63440889"
                           z3="5.52286"
                           zFract="0.24888412"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64221"
                           xFract="0.6371923"
                           y3="0.60284"
                           yFract="0.13440889"
                           z3="5.52286"
                           zFract="0.24888414"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9305"
                           xFract="0.63719249"
                           y3="2.8454"
                           yFract="0.63440889"
                           z3="5.68114"
                           zFract="0.24888428"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14848"
                           xFract="0.26849605"
                           y3="1.32239"
                           yFract="0.29483938"
                           z3="7.55011"
                           zFract="0.34757659"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43677"
                           xFract="0.26849624"
                           y3="3.56495"
                           yFract="0.79483938"
                           z3="7.70839"
                           zFract="0.34757673"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73474"
                           xFract="0.76849528"
                           y3="1.32239"
                           yFract="0.29483938"
                           z3="7.70839"
                           zFract="0.34757674"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02303"
                           xFract="0.76849547"
                           y3="3.56495"
                           yFract="0.79483938"
                           z3="7.86667"
                           zFract="0.34757688"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51778"
                           xFract="0.28354312"
                           y3="0.08903"
                           yFract="0.01985008"
                           z3="8.98807"
                           zFract="0.41925556"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80607"
                           xFract="0.28354331"
                           y3="2.33159"
                           yFract="0.51985008"
                           z3="9.14634"
                           zFract="0.41925522"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10404"
                           xFract="0.78354234"
                           y3="0.08903"
                           yFract="0.01985008"
                           z3="9.14634"
                           zFract="0.41925524"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39233"
                           xFract="0.78354254"
                           y3="2.33159"
                           yFract="0.51985008"
                           z3="9.30462"
                           zFract="0.41925538"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73798"
                           xFract="0.08887444"
                           y3="0.4844"
                           yFract="0.10800157"
                           z3="9.42218"
                           zFract="0.44131348"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02627"
                           xFract="0.08887463"
                           y3="2.72696"
                           yFract="0.60800157"
                           z3="9.58046"
                           zFract="0.44131361"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32424"
                           xFract="0.58887367"
                           y3="0.4844"
                           yFract="0.10800157"
                           z3="9.58046"
                           zFract="0.44131363"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61253"
                           xFract="0.58887386"
                           y3="2.72696"
                           yFract="0.60800157"
                           z3="9.73874"
                           zFract="0.44131377"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05595"
                           xFract="0.13716864"
                           y3="0.60306"
                           yFract="0.13445794"
                           z3="5.36475"
                           zFract="0.24889163"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34424"
                           xFract="0.13716883"
                           y3="2.84562"
                           yFract="0.63445794"
                           z3="5.52303"
                           zFract="0.24889177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64222"
                           xFract="0.6371698"
                           y3="0.60306"
                           yFract="0.13445794"
                           z3="5.52303"
                           zFract="0.24889176"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93051"
                           xFract="0.63716999"
                           y3="2.84562"
                           yFract="0.63445794"
                           z3="5.6813"
                           zFract="0.24889142"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1485"
                           xFract="0.26847326"
                           y3="1.32263"
                           yFract="0.29489289"
                           z3="7.54988"
                           zFract="0.34756529"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43678"
                           xFract="0.26847152"
                           y3="3.56519"
                           yFract="0.79489289"
                           z3="7.70816"
                           zFract="0.34756546"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73476"
                           xFract="0.76847249"
                           y3="1.32263"
                           yFract="0.29489289"
                           z3="7.70816"
                           zFract="0.34756544"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02305"
                           xFract="0.76847268"
                           y3="3.56519"
                           yFract="0.79489289"
                           z3="7.86643"
                           zFract="0.34756511"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51783"
                           xFract="0.28352946"
                           y3="0.08924"
                           yFract="0.0198969"
                           z3="8.98818"
                           zFract="0.41926025"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80612"
                           xFract="0.28352965"
                           y3="2.3318"
                           yFract="0.5198969"
                           z3="9.14646"
                           zFract="0.41926039"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.1041"
                           xFract="0.78353062"
                           y3="0.08924"
                           yFract="0.0198969"
                           z3="9.14646"
                           zFract="0.41926037"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39238"
                           xFract="0.78352888"
                           y3="2.3318"
                           yFract="0.5198969"
                           z3="9.30473"
                           zFract="0.41926007"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.7380"
                           xFract="0.08887609"
                           y3="0.48442"
                           yFract="0.10800603"
                           z3="9.42229"
                           zFract="0.44131857"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02629"
                           xFract="0.08887628"
                           y3="2.72698"
                           yFract="0.60800603"
                           z3="9.58057"
                           zFract="0.44131871"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32426"
                           xFract="0.58887531"
                           y3="0.48442"
                           yFract="0.10800603"
                           z3="9.58057"
                           zFract="0.44131872"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61255"
                           xFract="0.58887551"
                           y3="2.72698"
                           yFract="0.60800603"
                           z3="9.73885"
                           zFract="0.44131886"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05596"
                           xFract="0.13712171"
                           y3="0.6035"
                           yFract="0.13455604"
                           z3="5.36508"
                           zFract="0.24890643"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34425"
                           xFract="0.1371219"
                           y3="2.84606"
                           yFract="0.63455604"
                           z3="5.52336"
                           zFract="0.24890657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64223"
                           xFract="0.63712287"
                           y3="0.6035"
                           yFract="0.13455604"
                           z3="5.52336"
                           zFract="0.24890655"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93052"
                           xFract="0.63712306"
                           y3="2.84606"
                           yFract="0.63455604"
                           z3="5.68164"
                           zFract="0.24890669"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14853"
                           xFract="0.26842686"
                           y3="1.3231"
                           yFract="0.29499768"
                           z3="7.54941"
                           zFract="0.34754226"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43682"
                           xFract="0.26842706"
                           y3="3.56566"
                           yFract="0.79499768"
                           z3="7.70769"
                           zFract="0.3475424"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73479"
                           xFract="0.76842609"
                           y3="1.3231"
                           yFract="0.29499768"
                           z3="7.70769"
                           zFract="0.34754241"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02308"
                           xFract="0.76842628"
                           y3="3.56566"
                           yFract="0.79499768"
                           z3="7.86596"
                           zFract="0.34754208"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51794"
                           xFract="0.28350408"
                           y3="0.08966"
                           yFract="0.01999055"
                           z3="8.98841"
                           zFract="0.41927007"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80623"
                           xFract="0.28350427"
                           y3="2.33222"
                           yFract="0.51999055"
                           z3="9.14669"
                           zFract="0.41927021"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.1042"
                           xFract="0.78350331"
                           y3="0.08966"
                           yFract="0.01999055"
                           z3="9.14669"
                           zFract="0.41927023"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39249"
                           xFract="0.7835035"
                           y3="2.33222"
                           yFract="0.51999055"
                           z3="9.30496"
                           zFract="0.41926989"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73804"
                           xFract="0.08887938"
                           y3="0.48446"
                           yFract="0.10801495"
                           z3="9.42251"
                           zFract="0.44132876"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02633"
                           xFract="0.08887957"
                           y3="2.72702"
                           yFract="0.60801495"
                           z3="9.58079"
                           zFract="0.4413289"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.3243"
                           xFract="0.5888786"
                           y3="0.48446"
                           yFract="0.10801495"
                           z3="9.58079"
                           zFract="0.44132891"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61259"
                           xFract="0.5888788"
                           y3="2.72702"
                           yFract="0.60801495"
                           z3="9.73906"
                           zFract="0.44132858"/>
                  </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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05598"
                           xFract="0.13702562"
                           y3="0.6044"
                           yFract="0.13475671"
                           z3="5.36576"
                           zFract="0.24893693"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34427"
                           xFract="0.13702581"
                           y3="2.84696"
                           yFract="0.63475671"
                           z3="5.52403"
                           zFract="0.2489366"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64225"
                           xFract="0.63702678"
                           y3="0.6044"
                           yFract="0.13475671"
                           z3="5.52403"
                           zFract="0.24893658"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93054"
                           xFract="0.63702697"
                           y3="2.84696"
                           yFract="0.63475671"
                           z3="5.68231"
                           zFract="0.24893672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1486"
                           xFract="0.26833711"
                           y3="1.32403"
                           yFract="0.29520503"
                           z3="7.54848"
                           zFract="0.34749665"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43689"
                           xFract="0.2683373"
                           y3="3.56659"
                           yFract="0.79520503"
                           z3="7.70675"
                           zFract="0.34749632"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73486"
                           xFract="0.76833633"
                           y3="1.32403"
                           yFract="0.29520503"
                           z3="7.70675"
                           zFract="0.34749633"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02315"
                           xFract="0.76833653"
                           y3="3.56659"
                           yFract="0.79520503"
                           z3="7.86503"
                           zFract="0.34749647"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51815"
                           xFract="0.28345139"
                           y3="0.0905"
                           yFract="0.02017783"
                           z3="8.98887"
                           zFract="0.41928975"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80644"
                           xFract="0.28345158"
                           y3="2.33306"
                           yFract="0.52017783"
                           z3="9.14715"
                           zFract="0.41928989"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10441"
                           xFract="0.78345061"
                           y3="0.0905"
                           yFract="0.02017783"
                           z3="9.14715"
                           zFract="0.41928991"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.3927"
                           xFract="0.78345081"
                           y3="2.33306"
                           yFract="0.52017783"
                           z3="9.30542"
                           zFract="0.41928957"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73812"
                           xFract="0.08888596"
                           y3="0.48454"
                           yFract="0.10803278"
                           z3="9.42294"
                           zFract="0.44134867"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02641"
                           xFract="0.08888615"
                           y3="2.7271"
                           yFract="0.60803278"
                           z3="9.58122"
                           zFract="0.44134881"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32439"
                           xFract="0.58888712"
                           y3="0.48454"
                           yFract="0.10803278"
                           z3="9.58122"
                           zFract="0.4413488"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61267"
                           xFract="0.58888538"
                           y3="2.7271"
                           yFract="0.60803278"
                           z3="9.73949"
                           zFract="0.44134849"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05598"
                           xFract="0.13706227"
                           y3="0.60407"
                           yFract="0.13468313"
                           z3="5.36551"
                           zFract="0.24892569"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34426"
                           xFract="0.13706053"
                           y3="2.84663"
                           yFract="0.63468313"
                           z3="5.52379"
                           zFract="0.24892586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64224"
                           xFract="0.63706149"
                           y3="0.60407"
                           yFract="0.13468313"
                           z3="5.52379"
                           zFract="0.24892585"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93053"
                           xFract="0.63706169"
                           y3="2.84663"
                           yFract="0.63468313"
                           z3="5.68207"
                           zFract="0.24892598"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14857"
                           xFract="0.26836907"
                           y3="1.32369"
                           yFract="0.29512923"
                           z3="7.54881"
                           zFract="0.34751287"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43686"
                           xFract="0.26836926"
                           y3="3.56625"
                           yFract="0.79512923"
                           z3="7.70709"
                           zFract="0.34751301"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73484"
                           xFract="0.76837023"
                           y3="1.32369"
                           yFract="0.29512923"
                           z3="7.70709"
                           zFract="0.34751299"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02313"
                           xFract="0.76837042"
                           y3="3.56625"
                           yFract="0.79512923"
                           z3="7.86537"
                           zFract="0.34751313"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51807"
                           xFract="0.28347035"
                           y3="0.09019"
                           yFract="0.02010872"
                           z3="8.9887"
                           zFract="0.41928249"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80636"
                           xFract="0.28347054"
                           y3="2.33275"
                           yFract="0.52010872"
                           z3="9.14698"
                           zFract="0.41928263"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10434"
                           xFract="0.78347151"
                           y3="0.09019"
                           yFract="0.02010872"
                           z3="9.14698"
                           zFract="0.41928261"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39262"
                           xFract="0.78346977"
                           y3="2.33275"
                           yFract="0.52010872"
                           z3="9.30526"
                           zFract="0.41928278"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73809"
                           xFract="0.08888349"
                           y3="0.48451"
                           yFract="0.1080261"
                           z3="9.42278"
                           zFract="0.44134126"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02638"
                           xFract="0.08888368"
                           y3="2.72707"
                           yFract="0.6080261"
                           z3="9.58106"
                           zFract="0.4413414"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32436"
                           xFract="0.58888465"
                           y3="0.48451"
                           yFract="0.1080261"
                           z3="9.58106"
                           zFract="0.44134139"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61264"
                           xFract="0.58888291"
                           y3="2.72707"
                           yFract="0.6080261"
                           z3="9.73934"
                           zFract="0.44134156"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0560"
                           xFract="0.13704614"
                           y3="0.60425"
                           yFract="0.13472326"
                           z3="5.3656"
                           zFract="0.24892958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34429"
                           xFract="0.13704634"
                           y3="2.84681"
                           yFract="0.63472326"
                           z3="5.52388"
                           zFract="0.24892972"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64226"
                           xFract="0.63704537"
                           y3="0.60425"
                           yFract="0.13472326"
                           z3="5.52388"
                           zFract="0.24892973"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93055"
                           xFract="0.63704556"
                           y3="2.84681"
                           yFract="0.63472326"
                           z3="5.68216"
                           zFract="0.24892987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14857"
                           xFract="0.26835019"
                           y3="1.32386"
                           yFract="0.29516713"
                           z3="7.5487"
                           zFract="0.3475074"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43686"
                           xFract="0.26835038"
                           y3="3.56642"
                           yFract="0.79516713"
                           z3="7.70698"
                           zFract="0.34750753"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73484"
                           xFract="0.76835135"
                           y3="1.32386"
                           yFract="0.29516713"
                           z3="7.70698"
                           zFract="0.34750752"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02313"
                           xFract="0.76835154"
                           y3="3.56642"
                           yFract="0.79516713"
                           z3="7.86526"
                           zFract="0.34750766"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.5182"
                           xFract="0.28348216"
                           y3="0.09031"
                           yFract="0.02013547"
                           z3="8.98868"
                           zFract="0.41928097"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80649"
                           xFract="0.28348235"
                           y3="2.33287"
                           yFract="0.52013547"
                           z3="9.14695"
                           zFract="0.41928064"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10446"
                           xFract="0.78348138"
                           y3="0.09031"
                           yFract="0.02013547"
                           z3="9.14695"
                           zFract="0.41928065"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39275"
                           xFract="0.78348158"
                           y3="2.33287"
                           yFract="0.52013547"
                           z3="9.30523"
                           zFract="0.41928079"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73802"
                           xFract="0.08886107"
                           y3="0.48459"
                           yFract="0.10804393"
                           z3="9.42292"
                           zFract="0.44134793"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02631"
                           xFract="0.08886127"
                           y3="2.72715"
                           yFract="0.60804393"
                           z3="9.5812"
                           zFract="0.44134807"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32429"
                           xFract="0.58886223"
                           y3="0.48459"
                           yFract="0.10804393"
                           z3="9.5812"
                           zFract="0.44134806"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61258"
                           xFract="0.58886243"
                           y3="2.72715"
                           yFract="0.60804393"
                           z3="9.73947"
                           zFract="0.44134773"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05604"
                           xFract="0.13701278"
                           y3="0.60462"
                           yFract="0.13480576"
                           z3="5.36579"
                           zFract="0.2489378"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34433"
                           xFract="0.13701298"
                           y3="2.84718"
                           yFract="0.63480576"
                           z3="5.52407"
                           zFract="0.24893794"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6423"
                           xFract="0.63701201"
                           y3="0.60462"
                           yFract="0.13480576"
                           z3="5.52407"
                           zFract="0.24893796"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93059"
                           xFract="0.6370122"
                           y3="2.84718"
                           yFract="0.63480576"
                           z3="5.68234"
                           zFract="0.24893762"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14858"
                           xFract="0.26831325"
                           y3="1.32421"
                           yFract="0.29524517"
                           z3="7.54847"
                           zFract="0.34749594"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43686"
                           xFract="0.26831151"
                           y3="3.56677"
                           yFract="0.79524517"
                           z3="7.70675"
                           zFract="0.34749611"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73484"
                           xFract="0.76831248"
                           y3="1.32421"
                           yFract="0.29524517"
                           z3="7.70675"
                           zFract="0.34749609"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02313"
                           xFract="0.76831267"
                           y3="3.56677"
                           yFract="0.79524517"
                           z3="7.86503"
                           zFract="0.34749623"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51847"
                           xFract="0.28350881"
                           y3="0.09054"
                           yFract="0.02018675"
                           z3="8.98862"
                           zFract="0.41927698"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80676"
                           xFract="0.283509"
                           y3="2.3331"
                           yFract="0.52018675"
                           z3="9.14689"
                           zFract="0.41927664"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10474"
                           xFract="0.78350997"
                           y3="0.09054"
                           yFract="0.02018675"
                           z3="9.14689"
                           zFract="0.41927663"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39303"
                           xFract="0.78351016"
                           y3="2.3331"
                           yFract="0.52018675"
                           z3="9.30517"
                           zFract="0.41927677"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73787"
                           xFract="0.0888143"
                           y3="0.48475"
                           yFract="0.10807961"
                           z3="9.42321"
                           zFract="0.44136177"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02616"
                           xFract="0.0888145"
                           y3="2.72731"
                           yFract="0.60807961"
                           z3="9.58149"
                           zFract="0.44136191"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32414"
                           xFract="0.58881546"
                           y3="0.48475"
                           yFract="0.10807961"
                           z3="9.58149"
                           zFract="0.4413619"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61243"
                           xFract="0.58881566"
                           y3="2.72731"
                           yFract="0.60807961"
                           z3="9.73976"
                           zFract="0.44136156"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
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                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05603"
                           xFract="0.13701862"
                           y3="0.60455"
                           yFract="0.13479015"
                           z3="5.36576"
                           zFract="0.24893653"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34432"
                           xFract="0.13701882"
                           y3="2.84711"
                           yFract="0.63479015"
                           z3="5.52404"
                           zFract="0.24893667"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6423"
                           xFract="0.63701978"
                           y3="0.60455"
                           yFract="0.13479015"
                           z3="5.52404"
                           zFract="0.24893666"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93059"
                           xFract="0.63701998"
                           y3="2.84711"
                           yFract="0.63479015"
                           z3="5.68231"
                           zFract="0.24893632"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14858"
                           xFract="0.26831991"
                           y3="1.32415"
                           yFract="0.29523179"
                           z3="7.54851"
                           zFract="0.34749792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43686"
                           xFract="0.26831817"
                           y3="3.56671"
                           yFract="0.79523179"
                           z3="7.70679"
                           zFract="0.34749809"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73484"
                           xFract="0.76831914"
                           y3="1.32415"
                           yFract="0.29523179"
                           z3="7.70679"
                           zFract="0.34749808"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02313"
                           xFract="0.76831933"
                           y3="3.56671"
                           yFract="0.79523179"
                           z3="7.86507"
                           zFract="0.34749822"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51843"
                           xFract="0.28350552"
                           y3="0.0905"
                           yFract="0.02017783"
                           z3="8.98863"
                           zFract="0.41927763"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80671"
                           xFract="0.28350378"
                           y3="2.33306"
                           yFract="0.52017783"
                           z3="9.1469"
                           zFract="0.41927733"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10469"
                           xFract="0.78350475"
                           y3="0.0905"
                           yFract="0.02017783"
                           z3="9.1469"
                           zFract="0.41927731"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39298"
                           xFract="0.78350494"
                           y3="2.33306"
                           yFract="0.52017783"
                           z3="9.30518"
                           zFract="0.41927745"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.7379"
                           xFract="0.08882343"
                           y3="0.48472"
                           yFract="0.10807292"
                           z3="9.42316"
                           zFract="0.44135938"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02619"
                           xFract="0.08882363"
                           y3="2.72728"
                           yFract="0.60807292"
                           z3="9.58144"
                           zFract="0.44135952"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32416"
                           xFract="0.58882266"
                           y3="0.48472"
                           yFract="0.10807292"
                           z3="9.58144"
                           zFract="0.44135953"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61245"
                           xFract="0.58882285"
                           y3="2.72728"
                           yFract="0.60807292"
                           z3="9.73971"
                           zFract="0.4413592"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05606"
                           xFract="0.13701665"
                           y3="0.60462"
                           yFract="0.13480576"
                           z3="5.36573"
                           zFract="0.24893492"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34434"
                           xFract="0.13701491"
                           y3="2.84718"
                           yFract="0.63480576"
                           z3="5.52401"
                           zFract="0.24893508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64232"
                           xFract="0.63701588"
                           y3="0.60462"
                           yFract="0.13480576"
                           z3="5.52401"
                           zFract="0.24893507"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93061"
                           xFract="0.63701607"
                           y3="2.84718"
                           yFract="0.63480576"
                           z3="5.68228"
                           zFract="0.24893474"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14856"
                           xFract="0.2683116"
                           y3="1.32419"
                           yFract="0.29524071"
                           z3="7.54858"
                           zFract="0.34750122"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43685"
                           xFract="0.2683118"
                           y3="3.56675"
                           yFract="0.79524071"
                           z3="7.70686"
                           zFract="0.34750135"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73483"
                           xFract="0.76831276"
                           y3="1.32419"
                           yFract="0.29524071"
                           z3="7.70686"
                           zFract="0.34750134"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02312"
                           xFract="0.76831296"
                           y3="3.56675"
                           yFract="0.79524071"
                           z3="7.86514"
                           zFract="0.34750148"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51844"
                           xFract="0.28349857"
                           y3="0.09058"
                           yFract="0.02019567"
                           z3="8.98856"
                           zFract="0.41927417"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80673"
                           xFract="0.28349876"
                           y3="2.33314"
                           yFract="0.52019567"
                           z3="9.14684"
                           zFract="0.41927431"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.1047"
                           xFract="0.7834978"
                           y3="0.09058"
                           yFract="0.02019567"
                           z3="9.14684"
                           zFract="0.41927432"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39299"
                           xFract="0.78349799"
                           y3="2.33314"
                           yFract="0.52019567"
                           z3="9.30512"
                           zFract="0.41927446"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73792"
                           xFract="0.08882508"
                           y3="0.48474"
                           yFract="0.10807738"
                           z3="9.42318"
                           zFract="0.44136023"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02621"
                           xFract="0.08882527"
                           y3="2.7273"
                           yFract="0.60807738"
                           z3="9.58146"
                           zFract="0.44136037"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32418"
                           xFract="0.58882431"
                           y3="0.48474"
                           yFract="0.10807738"
                           z3="9.58146"
                           zFract="0.44136038"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61247"
                           xFract="0.5888245"
                           y3="2.7273"
                           yFract="0.60807738"
                           z3="9.73973"
                           zFract="0.44136005"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05613"
                           xFract="0.13700686"
                           y3="0.60483"
                           yFract="0.13485258"
                           z3="5.36564"
                           zFract="0.24893012"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34441"
                           xFract="0.13700512"
                           y3="2.84739"
                           yFract="0.63485258"
                           z3="5.52392"
                           zFract="0.24893029"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64239"
                           xFract="0.63700609"
                           y3="0.60483"
                           yFract="0.13485258"
                           z3="5.52392"
                           zFract="0.24893027"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93068"
                           xFract="0.63700628"
                           y3="2.84739"
                           yFract="0.63485258"
                           z3="5.6822"
                           zFract="0.24893041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14853"
                           xFract="0.26829026"
                           y3="1.32433"
                           yFract="0.29527192"
                           z3="7.54879"
                           zFract="0.34751097"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43682"
                           xFract="0.26829045"
                           y3="3.56689"
                           yFract="0.79527192"
                           z3="7.70707"
                           zFract="0.34751111"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73479"
                           xFract="0.76828948"
                           y3="1.32433"
                           yFract="0.29527192"
                           z3="7.70707"
                           zFract="0.34751112"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02308"
                           xFract="0.76828968"
                           y3="3.56689"
                           yFract="0.79527192"
                           z3="7.86534"
                           zFract="0.34751079"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51848"
                           xFract="0.28348298"
                           y3="0.09079"
                           yFract="0.02024249"
                           z3="8.98837"
                           zFract="0.41926474"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80677"
                           xFract="0.28348317"
                           y3="2.33335"
                           yFract="0.52024249"
                           z3="9.14665"
                           zFract="0.41926488"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10474"
                           xFract="0.78348221"
                           y3="0.09079"
                           yFract="0.02024249"
                           z3="9.14665"
                           zFract="0.4192649"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39303"
                           xFract="0.7834824"
                           y3="2.33335"
                           yFract="0.52024249"
                           z3="9.30492"
                           zFract="0.41926456"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.73798"
                           xFract="0.08883002"
                           y3="0.4848"
                           yFract="0.10809075"
                           z3="9.42324"
                           zFract="0.44136279"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02627"
                           xFract="0.08883021"
                           y3="2.72736"
                           yFract="0.60809075"
                           z3="9.58152"
                           zFract="0.44136292"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32424"
                           xFract="0.58882924"
                           y3="0.4848"
                           yFract="0.10809075"
                           z3="9.58152"
                           zFract="0.44136294"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61253"
                           xFract="0.58882944"
                           y3="2.72736"
                           yFract="0.60809075"
                           z3="9.73979"
                           zFract="0.44136261"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05627"
                           xFract="0.13698839"
                           y3="0.60524"
                           yFract="0.13494399"
                           z3="5.36547"
                           zFract="0.24892102"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34456"
                           xFract="0.13698858"
                           y3="2.8478"
                           yFract="0.63494399"
                           z3="5.52375"
                           zFract="0.24892115"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64253"
                           xFract="0.63698762"
                           y3="0.60524"
                           yFract="0.13494399"
                           z3="5.52375"
                           zFract="0.24892117"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93082"
                           xFract="0.63698781"
                           y3="2.8478"
                           yFract="0.63494399"
                           z3="5.68203"
                           zFract="0.24892131"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14845"
                           xFract="0.2682448"
                           y3="1.3246"
                           yFract="0.29533212"
                           z3="7.5492"
                           zFract="0.34753008"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43674"
                           xFract="0.268245"
                           y3="3.56716"
                           yFract="0.79533212"
                           z3="7.70748"
                           zFract="0.34753022"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73472"
                           xFract="0.76824596"
                           y3="1.3246"
                           yFract="0.29533212"
                           z3="7.70748"
                           zFract="0.34753021"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02301"
                           xFract="0.76824616"
                           y3="3.56716"
                           yFract="0.79533212"
                           z3="7.86575"
                           zFract="0.34752987"/>
                     <atom elementType="O"
                           id="a17"
                           x3="1.51856"
                           xFract="0.28344958"
                           y3="0.09123"
                           yFract="0.02034059"
                           z3="8.98798"
                           zFract="0.41924539"/>
                     <atom elementType="O"
                           id="a18"
                           x3="2.80685"
                           xFract="0.28344977"
                           y3="2.33379"
                           yFract="0.52034059"
                           z3="9.14626"
                           zFract="0.41924553"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.10483"
                           xFract="0.78345074"
                           y3="0.09123"
                           yFract="0.02034059"
                           z3="9.14626"
                           zFract="0.41924551"/>
                     <atom elementType="O"
                           id="a20"
                           x3="5.39312"
                           xFract="0.78345093"
                           y3="2.33379"
                           yFract="0.52034059"
                           z3="9.30453"
                           zFract="0.41924518"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.7381"
                           xFract="0.08883878"
                           y3="0.48493"
                           yFract="0.10811974"
                           z3="9.42336"
                           zFract="0.44136788"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.02638"
                           xFract="0.08883704"
                           y3="2.72749"
                           yFract="0.60811974"
                           z3="9.58163"
                           zFract="0.44136758"/>
                     <atom elementType="H"
                           id="a23"
                           x3="3.32436"
                           xFract="0.588838"
                           y3="0.48493"
                           yFract="0.10811974"
                           z3="9.58163"
                           zFract="0.44136756"/>
                     <atom elementType="H"
                           id="a24"
                           x3="4.61265"
                           xFract="0.5888382"
                           y3="2.72749"
                           yFract="0.60811974"
                           z3="9.73991"
                           zFract="0.4413677"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16O4">
                     <atomArray count="4 16 4" elementType="H Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1080.7336</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="24">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="24">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="24">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="24">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 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">-54.46711451</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-54.41733073</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-54.45051991</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-9.5764</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4318511E-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="1.05627"
                        xFract="0.13698839"
                        y3="0.60524"
                        yFract="0.13494399"
                        z3="5.36547"
                        zFract="0.24892102"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34456"
                        xFract="0.13698858"
                        y3="2.8478"
                        yFract="0.63494399"
                        z3="5.52375"
                        zFract="0.24892115"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64253"
                        xFract="0.63698762"
                        y3="0.60524"
                        yFract="0.13494399"
                        z3="5.52375"
                        zFract="0.24892117"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93082"
                        xFract="0.63698781"
                        y3="2.8478"
                        yFract="0.63494399"
                        z3="5.68203"
                        zFract="0.24892131"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.14845"
                        xFract="0.2682448"
                        y3="1.3246"
                        yFract="0.29533212"
                        z3="7.5492"
                        zFract="0.34753008"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.43674"
                        xFract="0.268245"
                        y3="3.56716"
                        yFract="0.79533212"
                        z3="7.70748"
                        zFract="0.34753022"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.73472"
                        xFract="0.76824596"
                        y3="1.3246"
                        yFract="0.29533212"
                        z3="7.70748"
                        zFract="0.34753021"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.02301"
                        xFract="0.76824616"
                        y3="3.56716"
                        yFract="0.79533212"
                        z3="7.86575"
                        zFract="0.34752987"/>
                  <atom elementType="O"
                        id="a17"
                        x3="1.51856"
                        xFract="0.28344958"
                        y3="0.09123"
                        yFract="0.02034059"
                        z3="8.98798"
                        zFract="0.41924539"/>
                  <atom elementType="O"
                        id="a18"
                        x3="2.80685"
                        xFract="0.28344977"
                        y3="2.33379"
                        yFract="0.52034059"
                        z3="9.14626"
                        zFract="0.41924553"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.10483"
                        xFract="0.78345074"
                        y3="0.09123"
                        yFract="0.02034059"
                        z3="9.14626"
                        zFract="0.41924551"/>
                  <atom elementType="O"
                        id="a20"
                        x3="5.39312"
                        xFract="0.78345093"
                        y3="2.33379"
                        yFract="0.52034059"
                        z3="9.30453"
                        zFract="0.41924518"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.7381"
                        xFract="0.08883878"
                        y3="0.48493"
                        yFract="0.10811974"
                        z3="9.42336"
                        zFract="0.44136788"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.02638"
                        xFract="0.08883704"
                        y3="2.72749"
                        yFract="0.60811974"
                        z3="9.58163"
                        zFract="0.44136758"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.32436"
                        xFract="0.588838"
                        y3="0.48493"
                        yFract="0.10811974"
                        z3="9.58163"
                        zFract="0.44136756"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.61265"
                        xFract="0.5888382"
                        y3="2.72749"
                        yFract="0.60811974"
                        z3="9.73991"
                        zFract="0.4413677"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
               </bondArray>
               <formula concise="H4Cu16O4">
                  <atomArray count="4 16 4" elementType="H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1080.7336</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
