<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build 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">2025-04-11T18:29:36.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pt"
                        id="a1"
                        x3="2.86415874"
                        xFract="0.337978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.39371295"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.27302674"
                        xFract="0.337978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.69248774"
                        xFract="0.837978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="7.10135574"
                        xFract="0.837978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.73989495"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="4.13530936"
                        xFract="0.487977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.81698516"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="5.54417736"
                        xFract="0.487977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="6.96363836"
                        xFract="0.987977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="8.37250636"
                        xFract="0.987977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="4.16316716"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="1.14301822"
                        xFract="0.13313998"
                        y3="0.67869372"
                        yFract="0.13837027"
                        z3="5.87528959"
                        zFract="0.24925636"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.56643152"
                        xFract="0.13320274"
                        y3="3.15585014"
                        yFract="0.64340633"
                        z3="6.04034385"
                        zFract="0.24883376"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="3.97468936"
                        xFract="0.63175388"
                        y3="0.69815998"
                        yFract="0.142339"
                        z3="6.00840766"
                        zFract="0.24749441"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.37237584"
                        xFract="0.62943356"
                        y3="3.15399849"
                        yFract="0.64302882"
                        z3="6.20415205"
                        zFract="0.24849543"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.38418354"
                        xFract="0.27327942"
                        y3="1.45931319"
                        yFract="0.29752089"
                        z3="8.23983885"
                        zFract="0.34673513"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.78654952"
                        xFract="0.27224044"
                        y3="3.91068048"
                        yFract="0.79729913"
                        z3="8.55936918"
                        zFract="0.35306757"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.214388"
                        xFract="0.77340866"
                        y3="1.46130527"
                        yFract="0.29792703"
                        z3="8.41382748"
                        zFract="0.34676584"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.62271277"
                        xFract="0.77409082"
                        y3="3.90609762"
                        yFract="0.79636479"
                        z3="8.57950387"
                        zFract="0.3464593"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.5721538"
                        xFract="0.24295676"
                        y3="3.82582357"
                        yFract="0.77999873"
                        z3="10.55778566"
                        zFract="0.4399231"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.45618576"
                        xFract="0.41294682"
                        y3="3.69084118"
                        yFract="0.75247888"
                        z3="10.93758049"
                        zFract="0.45417125"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="HOPt16">
                  <atomArray count="1 1 16" elementType="H O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3137.2474</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pt"
                        id="a1"
                        x3="2.86415874"
                        xFract="0.337978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.39371295"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.27302674"
                        xFract="0.337978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.69248774"
                        xFract="0.837978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="7.10135574"
                        xFract="0.837978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.73989495"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="4.13530936"
                        xFract="0.487977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.81698516"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="5.54417736"
                        xFract="0.487977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="6.96363836"
                        xFract="0.987977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="8.37250636"
                        xFract="0.987977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="4.16316716"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="1.1430182"
                        xFract="0.13313998"
                        y3="0.67869372"
                        yFract="0.13837027"
                        z3="5.87528966"
                        zFract="0.24925636"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.56643153"
                        xFract="0.13320274"
                        y3="3.15585013"
                        yFract="0.64340633"
                        z3="6.04034382"
                        zFract="0.24883376"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="3.97468935"
                        xFract="0.63175388"
                        y3="0.69816"
                        yFract="0.142339"
                        z3="6.00840763"
                        zFract="0.24749441"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.37237585"
                        xFract="0.62943356"
                        y3="3.15399851"
                        yFract="0.64302882"
                        z3="6.20415207"
                        zFract="0.24849543"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.38418354"
                        xFract="0.27327942"
                        y3="1.45931319"
                        yFract="0.29752089"
                        z3="8.23983897"
                        zFract="0.34673514"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.78654951"
                        xFract="0.27224044"
                        y3="3.91068047"
                        yFract="0.79729913"
                        z3="8.55936906"
                        zFract="0.35306757"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.21438801"
                        xFract="0.77340866"
                        y3="1.46130529"
                        yFract="0.29792703"
                        z3="8.41382753"
                        zFract="0.34676584"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.62271274"
                        xFract="0.77409082"
                        y3="3.9060976"
                        yFract="0.79636478"
                        z3="8.57950382"
                        zFract="0.3464593"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.57215378"
                        xFract="0.24295676"
                        y3="3.82582355"
                        yFract="0.77999873"
                        z3="10.55778557"
                        zFract="0.4399231"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.45618577"
                        xFract="0.41294682"
                        y3="3.69084116"
                        yFract="0.75247887"
                        z3="10.93758053"
                        zFract="0.45417125"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="HOPt16">
                  <atomArray count="1 1 16" elementType="H O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3137.2474</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">166.3320</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 Pt 05Jan2001|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Pt O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">195.080 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">10.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 1 1</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>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
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                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
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                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
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                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
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                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
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                           id="a6"
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                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
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                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
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                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
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                           x3="1.14302"
                           xFract="0.13314067"
                           y3="0.67869"
                           yFract="0.13836951"
                           z3="5.87529"
                           zFract="0.24925638"/>
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                           y3="3.15585"
                           yFract="0.6434063"
                           z3="6.04034"
                           zFract="0.2488336"/>
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                           y3="0.69816"
                           yFract="0.142339"
                           z3="6.00841"
                           zFract="0.24749451"/>
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                           y3="3.1540"
                           yFract="0.64302913"
                           z3="6.20415"
                           zFract="0.24849533"/>
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                           y3="1.45931"
                           yFract="0.29752024"
                           z3="8.23984"
                           zFract="0.34673519"/>
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                           x3="3.78655"
                           xFract="0.27224057"
                           y3="3.91068"
                           yFract="0.79729903"
                           z3="8.55937"
                           zFract="0.3530676"/>
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                           x3="5.21439"
                           xFract="0.77340853"
                           y3="1.46131"
                           yFract="0.29792799"
                           z3="8.41383"
                           zFract="0.34676594"/>
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                           id="a16"
                           x3="6.62271"
                           xFract="0.77409009"
                           y3="3.9061"
                           yFract="0.79636527"
                           z3="8.5795"
                           zFract="0.34645914"/>
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                           x3="3.57215"
                           xFract="0.24295645"
                           y3="3.82582"
                           yFract="0.779998"
                           z3="10.55779"
                           zFract="0.4399233"/>
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                           x3="4.45619"
                           xFract="0.41294769"
                           y3="3.69084"
                           yFract="0.75247864"
                           z3="10.93758"
                           zFract="0.45417122"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                  </bondArray>
                  <formula concise="HOPt16">
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                  </formula>
                  <property dictRef="cml:molmass">
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                  </property>
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               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <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="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
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                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
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                           x3="4.13531"
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                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
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                           yFract="0.98797735"
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                           y3="4.84594"
                           yFract="0.98797735"
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                           y3="0.67856"
                           yFract="0.13834301"
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                           yFract="0.64300466"
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                           yFract="0.29753655"
                           z3="8.24032"
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                           xFract="0.27218878"
                           y3="3.91072"
                           yFract="0.79730719"
                           z3="8.5629"
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                           y3="1.46132"
                           yFract="0.29793003"
                           z3="8.4142"
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                           y3="3.90604"
                           yFract="0.79635304"
                           z3="8.57962"
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                           xFract="0.24276835"
                           y3="3.82621"
                           yFract="0.78007751"
                           z3="10.55117"
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                           y3="3.69057"
                           yFract="0.75242359"
                           z3="10.93917"
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                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14317"
                           xFract="0.13319359"
                           y3="0.67843"
                           yFract="0.1383165"
                           z3="5.87516"
                           zFract="0.24925078"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56648"
                           xFract="0.13323468"
                           y3="3.15562"
                           yFract="0.64335941"
                           z3="6.03998"
                           zFract="0.2488183"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97494"
                           xFract="0.63181748"
                           y3="0.69797"
                           yFract="0.14230027"
                           z3="6.00755"
                           zFract="0.24745706"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37271"
                           xFract="0.62951685"
                           y3="3.15376"
                           yFract="0.6429802"
                           z3="6.20363"
                           zFract="0.2484724"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38407"
                           xFract="0.27324444"
                           y3="1.45946"
                           yFract="0.29755082"
                           z3="8.24078"
                           zFract="0.34677578"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78602"
                           xFract="0.27213977"
                           y3="3.91075"
                           yFract="0.7973133"
                           z3="8.56621"
                           zFract="0.3533638"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2144"
                           xFract="0.77340827"
                           y3="1.46133"
                           yFract="0.29793207"
                           z3="8.41456"
                           zFract="0.34679735"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.62292"
                           xFract="0.77413838"
                           y3="3.90599"
                           yFract="0.79634285"
                           z3="8.57973"
                           zFract="0.34646867"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57053"
                           xFract="0.24259288"
                           y3="3.82658"
                           yFract="0.78015295"
                           z3="10.54496"
                           zFract="0.43937326"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.45841"
                           xFract="0.41339296"
                           y3="3.69032"
                           yFract="0.75237262"
                           z3="10.94067"
                           zFract="0.45429938"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14321"
                           xFract="0.13320574"
                           y3="0.67838"
                           yFract="0.13830631"
                           z3="5.87514"
                           zFract="0.24924988"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56649"
                           xFract="0.13324153"
                           y3="3.15557"
                           yFract="0.64334922"
                           z3="6.0399"
                           zFract="0.2488149"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97499"
                           xFract="0.6318314"
                           y3="0.69792"
                           yFract="0.14229007"
                           z3="6.00737"
                           zFract="0.24744925"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37278"
                           xFract="0.62953431"
                           y3="3.15371"
                           yFract="0.64297"
                           z3="6.20352"
                           zFract="0.24846755"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38405"
                           xFract="0.27323786"
                           y3="1.45949"
                           yFract="0.29755694"
                           z3="8.24097"
                           zFract="0.34678398"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78591"
                           xFract="0.27211829"
                           y3="3.91077"
                           yFract="0.79731738"
                           z3="8.56764"
                           zFract="0.35342571"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21441"
                           xFract="0.77341004"
                           y3="1.46133"
                           yFract="0.29793207"
                           z3="8.41471"
                           zFract="0.34680379"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.62296"
                           xFract="0.77414749"
                           y3="3.90597"
                           yFract="0.79633877"
                           z3="8.57978"
                           zFract="0.34647075"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57019"
                           xFract="0.24251652"
                           y3="3.82674"
                           yFract="0.78018557"
                           z3="10.54228"
                           zFract="0.43925837"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.45888"
                           xFract="0.41348722"
                           y3="3.69021"
                           yFract="0.7523502"
                           z3="10.94131"
                           zFract="0.4543259"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14333"
                           xFract="0.13326453"
                           y3="0.67801"
                           yFract="0.13823087"
                           z3="5.87527"
                           zFract="0.24925574"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56665"
                           xFract="0.13328911"
                           y3="3.15538"
                           yFract="0.64331048"
                           z3="6.03977"
                           zFract="0.24880916"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.9752"
                           xFract="0.63188579"
                           y3="0.69775"
                           yFract="0.14225541"
                           z3="6.00675"
                           zFract="0.24742222"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37298"
                           xFract="0.62958997"
                           y3="3.15351"
                           yFract="0.64292923"
                           z3="6.20319"
                           zFract="0.2484531"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38396"
                           xFract="0.27320874"
                           y3="1.45962"
                           yFract="0.29758344"
                           z3="8.24166"
                           zFract="0.34681377"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78589"
                           xFract="0.27208937"
                           y3="3.91102"
                           yFract="0.79736835"
                           z3="8.57026"
                           zFract="0.35353834"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2144"
                           xFract="0.77339913"
                           y3="1.46142"
                           yFract="0.29795042"
                           z3="8.41519"
                           zFract="0.34682438"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.62309"
                           xFract="0.77418062"
                           y3="3.90587"
                           yFract="0.79631838"
                           z3="8.57984"
                           zFract="0.34647314"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.5743"
                           xFract="0.24329083"
                           y3="3.82627"
                           yFract="0.78008975"
                           z3="10.53705"
                           zFract="0.43902275"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.45496"
                           xFract="0.41274954"
                           y3="3.69065"
                           yFract="0.7524399"
                           z3="10.9414"
                           zFract="0.45433945"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.1434"
                           xFract="0.1332962"
                           y3="0.67782"
                           yFract="0.13819214"
                           z3="5.87535"
                           zFract="0.24925929"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56674"
                           xFract="0.13331518"
                           y3="3.15528"
                           yFract="0.64329009"
                           z3="6.0397"
                           zFract="0.24880606"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97531"
                           xFract="0.63191437"
                           y3="0.69766"
                           yFract="0.14223706"
                           z3="6.00642"
                           zFract="0.24740784"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37308"
                           xFract="0.62961882"
                           y3="3.1534"
                           yFract="0.6429068"
                           z3="6.20303"
                           zFract="0.24844611"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38392"
                           xFract="0.27319355"
                           y3="1.4597"
                           yFract="0.29759975"
                           z3="8.24202"
                           zFract="0.34682927"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78589"
                           xFract="0.27207515"
                           y3="3.91116"
                           yFract="0.79739689"
                           z3="8.57163"
                           zFract="0.35359719"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2144"
                           xFract="0.77339405"
                           y3="1.46147"
                           yFract="0.29796061"
                           z3="8.41543"
                           zFract="0.34683465"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.62315"
                           xFract="0.77419631"
                           y3="3.90582"
                           yFract="0.79630819"
                           z3="8.57987"
                           zFract="0.34647436"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57646"
                           xFract="0.24369706"
                           y3="3.82603"
                           yFract="0.78004082"
                           z3="10.53431"
                           zFract="0.43889929"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.45291"
                           xFract="0.41236479"
                           y3="3.69087"
                           yFract="0.75248476"
                           z3="10.94144"
                           zFract="0.45434625"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.1434"
                           xFract="0.13329823"
                           y3="0.6778"
                           yFract="0.13818806"
                           z3="5.87535"
                           zFract="0.24925932"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56675"
                           xFract="0.13331796"
                           y3="3.15527"
                           yFract="0.64328805"
                           z3="6.0397"
                           zFract="0.24880605"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97532"
                           xFract="0.63191716"
                           y3="0.69765"
                           yFract="0.14223503"
                           z3="6.00639"
                           zFract="0.24740654"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37309"
                           xFract="0.62962161"
                           y3="3.15339"
                           yFract="0.64290476"
                           z3="6.20301"
                           zFract="0.24844524"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38391"
                           xFract="0.27319178"
                           y3="1.4597"
                           yFract="0.29759975"
                           z3="8.24206"
                           zFract="0.34683102"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78589"
                           xFract="0.27207413"
                           y3="3.91117"
                           yFract="0.79739893"
                           z3="8.57176"
                           zFract="0.35360278"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2144"
                           xFract="0.77339405"
                           y3="1.46147"
                           yFract="0.29796061"
                           z3="8.41546"
                           zFract="0.34683594"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.62316"
                           xFract="0.77419909"
                           y3="3.90581"
                           yFract="0.79630615"
                           z3="8.57988"
                           zFract="0.34647478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57668"
                           xFract="0.24373798"
                           y3="3.82601"
                           yFract="0.78003674"
                           z3="10.53403"
                           zFract="0.43888666"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.4527"
                           xFract="0.41232462"
                           y3="3.6909"
                           yFract="0.75249087"
                           z3="10.94145"
                           zFract="0.45434719"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
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                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14346"
                           xFract="0.13334337"
                           y3="0.67746"
                           yFract="0.13811874"
                           z3="5.87572"
                           zFract="0.24927564"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56698"
                           xFract="0.13336776"
                           y3="3.15518"
                           yFract="0.6432697"
                           z3="6.03986"
                           zFract="0.24881248"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97545"
                           xFract="0.63195131"
                           y3="0.69754"
                           yFract="0.1422126"
                           z3="6.00615"
                           zFract="0.24739601"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37321"
                           xFract="0.62965704"
                           y3="3.15325"
                           yFract="0.64287622"
                           z3="6.2030"
                           zFract="0.2484447"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.3839"
                           xFract="0.27317579"
                           y3="1.45984"
                           yFract="0.29762829"
                           z3="8.24237"
                           zFract="0.3468442"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78647"
                           xFract="0.27214112"
                           y3="3.91152"
                           yFract="0.79747029"
                           z3="8.56979"
                           zFract="0.35351578"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21436"
                           xFract="0.77337479"
                           y3="1.46159"
                           yFract="0.29798508"
                           z3="8.41562"
                           zFract="0.34684276"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.62323"
                           xFract="0.77421451"
                           y3="3.90578"
                           yFract="0.79630003"
                           z3="8.57978"
                           zFract="0.34647033"/>
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                           x3="3.57707"
                           xFract="0.24384552"
                           y3="3.82563"
                           yFract="0.77995927"
                           z3="10.53309"
                           zFract="0.43884569"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.4519"
                           xFract="0.41218218"
                           y3="3.69091"
                           yFract="0.75249291"
                           z3="10.94215"
                           zFract="0.45437946"/>
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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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14363"
                           xFract="0.133476"
                           y3="0.67645"
                           yFract="0.13791283"
                           z3="5.87682"
                           zFract="0.24932415"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56769"
                           xFract="0.13352069"
                           y3="3.15491"
                           yFract="0.64321466"
                           z3="6.04036"
                           zFract="0.24883257"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97584"
                           xFract="0.63205479"
                           y3="0.6972"
                           yFract="0.14214328"
                           z3="6.00545"
                           zFract="0.24736532"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37358"
                           xFract="0.62976612"
                           y3="3.15282"
                           yFract="0.64278855"
                           z3="6.20297"
                           zFract="0.24844309"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38384"
                           xFract="0.27312456"
                           y3="1.46024"
                           yFract="0.29770985"
                           z3="8.24333"
                           zFract="0.34688514"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78822"
                           xFract="0.27234487"
                           y3="3.91256"
                           yFract="0.79768232"
                           z3="8.56387"
                           zFract="0.35325434"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21425"
                           xFract="0.77331879"
                           y3="1.46195"
                           yFract="0.29805848"
                           z3="8.41611"
                           zFract="0.34686363"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.62344"
                           xFract="0.77425976"
                           y3="3.9057"
                           yFract="0.79628372"
                           z3="8.57951"
                           zFract="0.34645825"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57824"
                           xFract="0.24416813"
                           y3="3.82449"
                           yFract="0.77972685"
                           z3="10.53026"
                           zFract="0.43872233"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.44951"
                           xFract="0.41175561"
                           y3="3.69095"
                           yFract="0.75250107"
                           z3="10.94424"
                           zFract="0.45447582"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14397"
                           xFract="0.13374125"
                           y3="0.67443"
                           yFract="0.13750099"
                           z3="5.87903"
                           zFract="0.24942163"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56909"
                           xFract="0.13382506"
                           y3="3.15435"
                           yFract="0.64310049"
                           z3="6.04137"
                           zFract="0.24887328"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97661"
                           xFract="0.63226098"
                           y3="0.69651"
                           yFract="0.14200261"
                           z3="6.00403"
                           zFract="0.24730312"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37432"
                           xFract="0.62998428"
                           y3="3.15196"
                           yFract="0.64261322"
                           z3="6.20292"
                           zFract="0.24844029"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38374"
                           xFract="0.27302564"
                           y3="1.46104"
                           yFract="0.29787295"
                           z3="8.24523"
                           zFract="0.3469661"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.79173"
                           xFract="0.27275414"
                           y3="3.91464"
                           yFract="0.79810639"
                           z3="8.55203"
                           zFract="0.35273143"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21403"
                           xFract="0.77320677"
                           y3="1.46267"
                           yFract="0.29820527"
                           z3="8.41709"
                           zFract="0.34690536"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.62386"
                           xFract="0.77435128"
                           y3="3.90553"
                           yFract="0.79624906"
                           z3="8.57895"
                           zFract="0.34643326"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.58058"
                           xFract="0.24481233"
                           y3="3.82222"
                           yFract="0.77926404"
                           z3="10.5246"
                           zFract="0.43847559"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.44473"
                           xFract="0.41090246"
                           y3="3.69103"
                           yFract="0.75251738"
                           z3="10.94842"
                           zFract="0.45466853"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.1438"
                           xFract="0.13360456"
                           y3="0.67548"
                           yFract="0.13771507"
                           z3="5.87788"
                           zFract="0.24937089"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56836"
                           xFract="0.13366656"
                           y3="3.15464"
                           yFract="0.64315961"
                           z3="6.04085"
                           zFract="0.24885234"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97621"
                           xFract="0.63215371"
                           y3="0.69687"
                           yFract="0.142076"
                           z3="6.00477"
                           zFract="0.24733553"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37394"
                           xFract="0.6298714"
                           y3="3.15241"
                           yFract="0.64270496"
                           z3="6.20294"
                           zFract="0.24844147"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38379"
                           xFract="0.27307713"
                           y3="1.46062"
                           yFract="0.29778732"
                           z3="8.24424"
                           zFract="0.34692392"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.78991"
                           xFract="0.27254208"
                           y3="3.91356"
                           yFract="0.7978862"
                           z3="8.55819"
                           zFract="0.35300347"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21415"
                           xFract="0.77326658"
                           y3="1.46229"
                           yFract="0.29812779"
                           z3="8.41658"
                           zFract="0.34688364"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.62364"
                           xFract="0.77430324"
                           y3="3.90562"
                           yFract="0.79626741"
                           z3="8.57924"
                           zFract="0.34644621"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57936"
                           xFract="0.24447682"
                           y3="3.8234"
                           yFract="0.77950462"
                           z3="10.52754"
                           zFract="0.43860377"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.44722"
                           xFract="0.41134671"
                           y3="3.69099"
                           yFract="0.75250922"
                           z3="10.94625"
                           zFract="0.45456846"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.1439"
                           xFract="0.13363849"
                           y3="0.67532"
                           yFract="0.13768244"
                           z3="5.87809"
                           zFract="0.24937992"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.5685"
                           xFract="0.13371365"
                           y3="3.15442"
                           yFract="0.64311476"
                           z3="6.04084"
                           zFract="0.24885188"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97632"
                           xFract="0.63218433"
                           y3="0.69676"
                           yFract="0.14205357"
                           z3="6.00464"
                           zFract="0.24732981"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37419"
                           xFract="0.62993997"
                           y3="3.15217"
                           yFract="0.64265603"
                           z3="6.2028"
                           zFract="0.24843514"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38386"
                           xFract="0.27307529"
                           y3="1.46076"
                           yFract="0.29781586"
                           z3="8.24454"
                           zFract="0.34693646"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.79062"
                           xFract="0.27263713"
                           y3="3.91386"
                           yFract="0.79794736"
                           z3="8.55679"
                           zFract="0.35294077"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21407"
                           xFract="0.77324634"
                           y3="1.46235"
                           yFract="0.29814003"
                           z3="8.41673"
                           zFract="0.34689022"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.62378"
                           xFract="0.77432495"
                           y3="3.90565"
                           yFract="0.79627353"
                           z3="8.57915"
                           zFract="0.34644191"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57877"
                           xFract="0.24439283"
                           y3="3.8232"
                           yFract="0.77946384"
                           z3="10.52585"
                           zFract="0.43853277"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.44724"
                           xFract="0.41136244"
                           y3="3.69087"
                           yFract="0.75248476"
                           z3="10.94717"
                           zFract="0.45460825"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.1440"
                           xFract="0.13367038"
                           y3="0.67518"
                           yFract="0.1376539"
                           z3="5.87827"
                           zFract="0.24938763"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56862"
                           xFract="0.13375518"
                           y3="3.15422"
                           yFract="0.64307398"
                           z3="6.04084"
                           zFract="0.24885187"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97643"
                           xFract="0.63221393"
                           y3="0.69666"
                           yFract="0.14203319"
                           z3="6.00452"
                           zFract="0.24732449"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37442"
                           xFract="0.63000399"
                           y3="3.15194"
                           yFract="0.64260914"
                           z3="6.20267"
                           zFract="0.24842928"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38392"
                           xFract="0.27307371"
                           y3="1.46088"
                           yFract="0.29784033"
                           z3="8.24481"
                           zFract="0.34694776"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.79127"
                           xFract="0.2727236"
                           y3="3.91414"
                           yFract="0.79800445"
                           z3="8.55549"
                           zFract="0.35288258"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2140"
                           xFract="0.77322889"
                           y3="1.4624"
                           yFract="0.29815022"
                           z3="8.41687"
                           zFract="0.34689637"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.62391"
                           xFract="0.77434488"
                           y3="3.90568"
                           yFract="0.79627965"
                           z3="8.57907"
                           zFract="0.34643807"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57823"
                           xFract="0.24431667"
                           y3="3.82301"
                           yFract="0.77942511"
                           z3="10.5243"
                           zFract="0.43846765"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.44725"
                           xFract="0.41137436"
                           y3="3.69077"
                           yFract="0.75246437"
                           z3="10.94802"
                           zFract="0.45464503"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.1442"
                           xFract="0.13373519"
                           y3="0.67489"
                           yFract="0.13759478"
                           z3="5.87864"
                           zFract="0.2494035"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56887"
                           xFract="0.13384101"
                           y3="3.15381"
                           yFract="0.64299039"
                           z3="6.04083"
                           zFract="0.2488514"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97665"
                           xFract="0.63227313"
                           y3="0.69646"
                           yFract="0.14199241"
                           z3="6.00429"
                           zFract="0.2473143"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37489"
                           xFract="0.63013176"
                           y3="3.1515"
                           yFract="0.64251943"
                           z3="6.20242"
                           zFract="0.24841794"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38405"
                           xFract="0.2730713"
                           y3="1.46113"
                           yFract="0.2978913"
                           z3="8.24536"
                           zFract="0.34697075"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.79258"
                           xFract="0.27289831"
                           y3="3.9147"
                           yFract="0.79811862"
                           z3="8.55291"
                           zFract="0.35276704"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21385"
                           xFract="0.77319222"
                           y3="1.4625"
                           yFract="0.29817061"
                           z3="8.41714"
                           zFract="0.34690825"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.62417"
                           xFract="0.77438475"
                           y3="3.90574"
                           yFract="0.79629188"
                           z3="8.57891"
                           zFract="0.3464304"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57715"
                           xFract="0.24416433"
                           y3="3.82263"
                           yFract="0.77934763"
                           z3="10.5212"
                           zFract="0.43833743"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.44729"
                           xFract="0.41140174"
                           y3="3.69057"
                           yFract="0.75242359"
                           z3="10.94971"
                           zFract="0.45471809"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14407"
                           xFract="0.13369291"
                           y3="0.67508"
                           yFract="0.13763351"
                           z3="5.87841"
                           zFract="0.24939364"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56871"
                           xFract="0.13378632"
                           y3="3.15407"
                           yFract="0.6430434"
                           z3="6.04084"
                           zFract="0.24885186"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97651"
                           xFract="0.63223518"
                           y3="0.69659"
                           yFract="0.14201892"
                           z3="6.00444"
                           zFract="0.24732094"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37459"
                           xFract="0.63005029"
                           y3="3.15178"
                           yFract="0.64257652"
                           z3="6.20258"
                           zFract="0.2484252"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38397"
                           xFract="0.27307341"
                           y3="1.46097"
                           yFract="0.29785868"
                           z3="8.24501"
                           zFract="0.34695611"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.79175"
                           xFract="0.27278814"
                           y3="3.91434"
                           yFract="0.79804522"
                           z3="8.55456"
                           zFract="0.35284092"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21394"
                           xFract="0.77321422"
                           y3="1.46244"
                           yFract="0.29815838"
                           z3="8.41697"
                           zFract="0.34690078"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.6240"
                           xFract="0.77435876"
                           y3="3.9057"
                           yFract="0.79628372"
                           z3="8.57901"
                           zFract="0.34643522"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57784"
                           xFract="0.24426194"
                           y3="3.82287"
                           yFract="0.77939656"
                           z3="10.52319"
                           zFract="0.43842104"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.44727"
                           xFract="0.411385"
                           y3="3.6907"
                           yFract="0.7524501"
                           z3="10.94863"
                           zFract="0.45467138"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14423"
                           xFract="0.13371003"
                           y3="0.67519"
                           yFract="0.13765594"
                           z3="5.8783"
                           zFract="0.24938831"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56869"
                           xFract="0.13381122"
                           y3="3.15379"
                           yFract="0.64298631"
                           z3="6.04062"
                           zFract="0.24884285"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97655"
                           xFract="0.63224834"
                           y3="0.69653"
                           yFract="0.14200668"
                           z3="6.0045"
                           zFract="0.24732351"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37488"
                           xFract="0.63012694"
                           y3="3.15153"
                           yFract="0.64252555"
                           z3="6.20234"
                           zFract="0.24841447"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.3841"
                           xFract="0.27308725"
                           y3="1.46106"
                           yFract="0.29787703"
                           z3="8.24514"
                           zFract="0.34696124"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.79231"
                           xFract="0.27287394"
                           y3="3.91447"
                           yFract="0.79807173"
                           z3="8.55445"
                           zFract="0.3528345"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21386"
                           xFract="0.77320516"
                           y3="1.46239"
                           yFract="0.29814818"
                           z3="8.41701"
                           zFract="0.34690279"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.62418"
                           xFract="0.77438144"
                           y3="3.90579"
                           yFract="0.79630207"
                           z3="8.57893"
                           zFract="0.34643116"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57792"
                           xFract="0.24428116"
                           y3="3.82282"
                           yFract="0.77938637"
                           z3="10.5221"
                           zFract="0.43837391"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.44672"
                           xFract="0.41128676"
                           y3="3.69071"
                           yFract="0.75245213"
                           z3="10.94867"
                           zFract="0.45467454"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14468"
                           xFract="0.13375505"
                           y3="0.67553"
                           yFract="0.13772526"
                           z3="5.87798"
                           zFract="0.2493728"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56862"
                           xFract="0.1338872"
                           y3="3.15292"
                           yFract="0.64280894"
                           z3="6.03996"
                           zFract="0.24881591"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97667"
                           xFract="0.63228682"
                           y3="0.69636"
                           yFract="0.14197202"
                           z3="6.00468"
                           zFract="0.24733122"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37574"
                           xFract="0.63035616"
                           y3="3.15077"
                           yFract="0.6423706"
                           z3="6.20161"
                           zFract="0.24838189"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38448"
                           xFract="0.27312904"
                           y3="1.46131"
                           yFract="0.29792799"
                           z3="8.24553"
                           zFract="0.34697667"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.79399"
                           xFract="0.27313336"
                           y3="3.91484"
                           yFract="0.79814716"
                           z3="8.55411"
                           zFract="0.35281484"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21361"
                           xFract="0.77317416"
                           y3="1.46226"
                           yFract="0.29812168"
                           z3="8.41714"
                           zFract="0.34690925"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.62472"
                           xFract="0.77445152"
                           y3="3.90604"
                           yFract="0.79635304"
                           z3="8.5787"
                           zFract="0.34641943"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57817"
                           xFract="0.24434262"
                           y3="3.82265"
                           yFract="0.77935171"
                           z3="10.51885"
                           zFract="0.43823339"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.44507"
                           xFract="0.41099202"
                           y3="3.69074"
                           yFract="0.75245825"
                           z3="10.94878"
                           zFract="0.45468359"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14491"
                           xFract="0.13377743"
                           y3="0.67571"
                           yFract="0.13776196"
                           z3="5.87782"
                           zFract="0.24936502"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56859"
                           xFract="0.13392557"
                           y3="3.15249"
                           yFract="0.64272127"
                           z3="6.03963"
                           zFract="0.24880242"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97673"
                           xFract="0.63230657"
                           y3="0.69627"
                           yFract="0.14195367"
                           z3="6.00476"
                           zFract="0.24733465"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37618"
                           xFract="0.63047254"
                           y3="3.15039"
                           yFract="0.64229313"
                           z3="6.20124"
                           zFract="0.24836535"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38467"
                           xFract="0.27314943"
                           y3="1.46144"
                           yFract="0.2979545"
                           z3="8.24573"
                           zFract="0.34698459"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.79483"
                           xFract="0.27326358"
                           y3="3.91502"
                           yFract="0.79818386"
                           z3="8.55393"
                           zFract="0.35280459"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21349"
                           xFract="0.77315904"
                           y3="1.4622"
                           yFract="0.29810945"
                           z3="8.41721"
                           zFract="0.34691268"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.62499"
                           xFract="0.77448605"
                           y3="3.90617"
                           yFract="0.79637955"
                           z3="8.57859"
                           zFract="0.34641378"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57829"
                           xFract="0.24437297"
                           y3="3.82256"
                           yFract="0.77933336"
                           z3="10.51723"
                           zFract="0.43816337"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.44425"
                           xFract="0.41084604"
                           y3="3.69075"
                           yFract="0.75246029"
                           z3="10.94884"
                           zFract="0.45468833"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.1451"
                           xFract="0.13380797"
                           y3="0.67574"
                           yFract="0.13776807"
                           z3="5.87754"
                           zFract="0.2493524"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56865"
                           xFract="0.13396664"
                           y3="3.15219"
                           yFract="0.64266011"
                           z3="6.03927"
                           zFract="0.2487872"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97682"
                           xFract="0.63233771"
                           y3="0.69612"
                           yFract="0.14192309"
                           z3="6.00495"
                           zFract="0.24734283"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37658"
                           xFract="0.63057473"
                           y3="3.15008"
                           yFract="0.64222993"
                           z3="6.20084"
                           zFract="0.24834752"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38492"
                           xFract="0.27318042"
                           y3="1.46157"
                           yFract="0.297981"
                           z3="8.24575"
                           zFract="0.3469846"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.79572"
                           xFract="0.27341279"
                           y3="3.9151"
                           yFract="0.79820017"
                           z3="8.5534"
                           zFract="0.35277927"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21355"
                           xFract="0.77317777"
                           y3="1.46212"
                           yFract="0.29809314"
                           z3="8.41706"
                           zFract="0.34690617"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.62539"
                           xFract="0.77455066"
                           y3="3.90623"
                           yFract="0.79639178"
                           z3="8.57848"
                           zFract="0.34640789"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57829"
                           xFract="0.24435469"
                           y3="3.82274"
                           yFract="0.77937006"
                           z3="10.51731"
                           zFract="0.43816654"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.44317"
                           xFract="0.41064801"
                           y3="3.69082"
                           yFract="0.75247456"
                           z3="10.94819"
                           zFract="0.45466305"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14528"
                           xFract="0.13383675"
                           y3="0.67577"
                           yFract="0.13777419"
                           z3="5.87727"
                           zFract="0.24934024"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.5687"
                           xFract="0.13400595"
                           y3="3.15189"
                           yFract="0.64259895"
                           z3="6.03893"
                           zFract="0.24877287"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97691"
                           xFract="0.63236784"
                           y3="0.69598"
                           yFract="0.14189455"
                           z3="6.00514"
                           zFract="0.247351"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37698"
                           xFract="0.6306749"
                           y3="3.14979"
                           yFract="0.6421708"
                           z3="6.20045"
                           zFract="0.2483301"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38516"
                           xFract="0.27321066"
                           y3="1.46169"
                           yFract="0.29800547"
                           z3="8.24577"
                           zFract="0.34698464"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.79659"
                           xFract="0.27355948"
                           y3="3.91517"
                           yFract="0.79821444"
                           z3="8.55289"
                           zFract="0.35275488"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21361"
                           xFract="0.77319549"
                           y3="1.46205"
                           yFract="0.29807886"
                           z3="8.41692"
                           zFract="0.34690009"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.62578"
                           xFract="0.7746125"
                           y3="3.9063"
                           yFract="0.79640605"
                           z3="8.57838"
                           zFract="0.34640244"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57829"
                           xFract="0.24433641"
                           y3="3.82292"
                           yFract="0.77940676"
                           z3="10.5174"
                           zFract="0.43817015"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.44212"
                           xFract="0.41045528"
                           y3="3.69089"
                           yFract="0.75248883"
                           z3="10.94757"
                           zFract="0.45463898"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.1454"
                           xFract="0.13386202"
                           y3="0.67573"
                           yFract="0.13776603"
                           z3="5.87708"
                           zFract="0.24933179"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56877"
                           xFract="0.1340366"
                           y3="3.15171"
                           yFract="0.64256225"
                           z3="6.03869"
                           zFract="0.24876261"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97698"
                           xFract="0.63239139"
                           y3="0.69587"
                           yFract="0.14187212"
                           z3="6.00527"
                           zFract="0.24735659"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37723"
                           xFract="0.63073636"
                           y3="3.14962"
                           yFract="0.64213615"
                           z3="6.20018"
                           zFract="0.24831806"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38535"
                           xFract="0.27323409"
                           y3="1.46179"
                           yFract="0.29802586"
                           z3="8.24576"
                           zFract="0.34698356"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.79716"
                           xFract="0.2736572"
                           y3="3.9152"
                           yFract="0.79822056"
                           z3="8.55255"
                           zFract="0.35273867"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21371"
                           xFract="0.77321825"
                           y3="1.4620"
                           yFract="0.29806867"
                           z3="8.41681"
                           zFract="0.34689516"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.62608"
                           xFract="0.7746635"
                           y3="3.90632"
                           yFract="0.79641013"
                           z3="8.57829"
                           zFract="0.34639774"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.5778"
                           xFract="0.24422338"
                           y3="3.82318"
                           yFract="0.77945977"
                           z3="10.51736"
                           zFract="0.43816932"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.44183"
                           xFract="0.41040503"
                           y3="3.69088"
                           yFract="0.75248679"
                           z3="10.94727"
                           zFract="0.45462683"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                  <formula concise="HOPt16">
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                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
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                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
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                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
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                           id="a5"
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                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
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                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14579"
                           xFract="0.13394316"
                           y3="0.67561"
                           yFract="0.13774157"
                           z3="5.87648"
                           zFract="0.24930508"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56898"
                           xFract="0.13412958"
                           y3="3.15116"
                           yFract="0.64245012"
                           z3="6.03797"
                           zFract="0.24873185"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97717"
                           xFract="0.63245951"
                           y3="0.69553"
                           yFract="0.14180281"
                           z3="6.00566"
                           zFract="0.24737342"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37798"
                           xFract="0.63092175"
                           y3="3.1491"
                           yFract="0.64203013"
                           z3="6.19938"
                           zFract="0.24828238"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38591"
                           xFract="0.27330364"
                           y3="1.46208"
                           yFract="0.29808498"
                           z3="8.24573"
                           zFract="0.34698034"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.79886"
                           xFract="0.27394859"
                           y3="3.91529"
                           yFract="0.79823891"
                           z3="8.55154"
                           zFract="0.3526905"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21398"
                           xFract="0.7732802"
                           y3="1.46186"
                           yFract="0.29804013"
                           z3="8.41647"
                           zFract="0.34688"/>
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                           id="a16"
                           x3="6.6270"
                           xFract="0.77482005"
                           y3="3.90638"
                           yFract="0.79642236"
                           z3="8.57803"
                           zFract="0.34638401"/>
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                           x3="3.5763"
                           xFract="0.243879"
                           y3="3.82396"
                           yFract="0.77961879"
                           z3="10.51726"
                           zFract="0.43816777"/>
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                           x3="4.44095"
                           xFract="0.41025453"
                           y3="3.69083"
                           yFract="0.7524766"
                           z3="10.94639"
                           zFract="0.45459128"/>
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                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14655"
                           xFract="0.1341029"
                           y3="0.67536"
                           yFract="0.1376906"
                           z3="5.8753"
                           zFract="0.24925258"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.5694"
                           xFract="0.13431453"
                           y3="3.15007"
                           yFract="0.64222789"
                           z3="6.03652"
                           zFract="0.24866989"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97756"
                           xFract="0.63259853"
                           y3="0.69484"
                           yFract="0.14166213"
                           z3="6.00643"
                           zFract="0.24740664"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37949"
                           xFract="0.63129229"
                           y3="3.14808"
                           yFract="0.64182217"
                           z3="6.19778"
                           zFract="0.24821097"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38703"
                           xFract="0.27344375"
                           y3="1.46265"
                           yFract="0.29820119"
                           z3="8.24567"
                           zFract="0.34697393"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80228"
                           xFract="0.27453389"
                           y3="3.91548"
                           yFract="0.79827764"
                           z3="8.54951"
                           zFract="0.35259366"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21454"
                           xFract="0.77340865"
                           y3="1.46157"
                           yFract="0.297981"
                           z3="8.4158"
                           zFract="0.34685008"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.62883"
                           xFract="0.77513138"
                           y3="3.9065"
                           yFract="0.79644683"
                           z3="8.5775"
                           zFract="0.34635615"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57332"
                           xFract="0.24319477"
                           y3="3.82551"
                           yFract="0.7799348"
                           z3="10.51705"
                           zFract="0.43816421"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.43921"
                           xFract="0.40995709"
                           y3="3.69073"
                           yFract="0.75245621"
                           z3="10.94463"
                           zFract="0.45452015"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14675"
                           xFract="0.1341738"
                           y3="0.67501"
                           yFract="0.13761924"
                           z3="5.87516"
                           zFract="0.24924655"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.56966"
                           xFract="0.13436151"
                           y3="3.15006"
                           yFract="0.64222585"
                           z3="6.03636"
                           zFract="0.24866232"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97771"
                           xFract="0.63263825"
                           y3="0.69471"
                           yFract="0.14163563"
                           z3="6.00631"
                           zFract="0.24740127"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37953"
                           xFract="0.63130647"
                           y3="3.14801"
                           yFract="0.6418079"
                           z3="6.19771"
                           zFract="0.24820795"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38732"
                           xFract="0.27347978"
                           y3="1.4628"
                           yFract="0.29823177"
                           z3="8.24559"
                           zFract="0.34696949"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.8024"
                           xFract="0.27454901"
                           y3="3.91554"
                           yFract="0.79828988"
                           z3="8.54971"
                           zFract="0.35260188"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21497"
                           xFract="0.77348669"
                           y3="1.46155"
                           yFract="0.29797693"
                           z3="8.41565"
                           zFract="0.34684251"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.62933"
                           xFract="0.77522992"
                           y3="3.9064"
                           yFract="0.79642644"
                           z3="8.5774"
                           zFract="0.34635067"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.5727"
                           xFract="0.24306079"
                           y3="3.82575"
                           yFract="0.77998373"
                           z3="10.5162"
                           zFract="0.43812884"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.43908"
                           xFract="0.40993817"
                           y3="3.69069"
                           yFract="0.75244806"
                           z3="10.94452"
                           zFract="0.45451581"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14707"
                           xFract="0.13428623"
                           y3="0.67446"
                           yFract="0.13750711"
                           z3="5.87494"
                           zFract="0.24923706"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57006"
                           xFract="0.13443324"
                           y3="3.15005"
                           yFract="0.64222381"
                           z3="6.03611"
                           zFract="0.2486505"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97794"
                           xFract="0.63270125"
                           y3="0.69449"
                           yFract="0.14159077"
                           z3="6.0061"
                           zFract="0.24739194"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.3796"
                           xFract="0.631329"
                           y3="3.14791"
                           yFract="0.64178751"
                           z3="6.19761"
                           zFract="0.24820361"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38778"
                           xFract="0.27353673"
                           y3="1.46304"
                           yFract="0.2982807"
                           z3="8.24547"
                           zFract="0.34696273"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80261"
                           xFract="0.274577"
                           y3="3.91563"
                           yFract="0.79830823"
                           z3="8.55001"
                           zFract="0.35261412"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21565"
                           xFract="0.77360894"
                           y3="1.46153"
                           yFract="0.29797285"
                           z3="8.41542"
                           zFract="0.34683083"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.63013"
                           xFract="0.77538862"
                           y3="3.90623"
                           yFract="0.79639178"
                           z3="8.57724"
                           zFract="0.34634192"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57171"
                           xFract="0.24284617"
                           y3="3.82614"
                           yFract="0.78006324"
                           z3="10.51485"
                           zFract="0.43807265"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.43887"
                           xFract="0.40990714"
                           y3="3.69063"
                           yFract="0.75243582"
                           z3="10.94434"
                           zFract="0.45450869"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14721"
                           xFract="0.1343384"
                           y3="0.67419"
                           yFract="0.13745206"
                           z3="5.87489"
                           zFract="0.24923495"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57025"
                           xFract="0.13446683"
                           y3="3.15005"
                           yFract="0.64222381"
                           z3="6.03603"
                           zFract="0.24864655"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97804"
                           xFract="0.63272604"
                           y3="0.69442"
                           yFract="0.1415765"
                           z3="6.00598"
                           zFract="0.24738661"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.3796"
                           xFract="0.63133204"
                           y3="3.14788"
                           yFract="0.6417814"
                           z3="6.19762"
                           zFract="0.24820409"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.3880"
                           xFract="0.2735675"
                           y3="1.46312"
                           yFract="0.29829701"
                           z3="8.24538"
                           zFract="0.34695815"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80263"
                           xFract="0.27457546"
                           y3="3.91568"
                           yFract="0.79831842"
                           z3="8.5501"
                           zFract="0.35261787"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21599"
                           xFract="0.77366701"
                           y3="1.46155"
                           yFract="0.29797693"
                           z3="8.41531"
                           zFract="0.34682516"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.63049"
                           xFract="0.77546038"
                           y3="3.90615"
                           yFract="0.79637547"
                           z3="8.57716"
                           zFract="0.34633765"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57163"
                           xFract="0.24282289"
                           y3="3.82623"
                           yFract="0.78008159"
                           z3="10.51445"
                           zFract="0.43805548"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.43845"
                           xFract="0.40982984"
                           y3="3.69066"
                           yFract="0.75244194"
                           z3="10.94414"
                           zFract="0.45450113"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14764"
                           xFract="0.13449566"
                           y3="0.67339"
                           yFract="0.13728896"
                           z3="5.87474"
                           zFract="0.24922857"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57082"
                           xFract="0.13456556"
                           y3="3.15007"
                           yFract="0.64222789"
                           z3="6.03579"
                           zFract="0.24863467"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97836"
                           xFract="0.63280698"
                           y3="0.69418"
                           yFract="0.14152757"
                           z3="6.00563"
                           zFract="0.24737105"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.3796"
                           xFract="0.63134118"
                           y3="3.14779"
                           yFract="0.64176305"
                           z3="6.19765"
                           zFract="0.24820552"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38867"
                           xFract="0.27366157"
                           y3="1.46336"
                           yFract="0.29834594"
                           z3="8.24512"
                           zFract="0.3469448"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80271"
                           xFract="0.27457437"
                           y3="3.91583"
                           yFract="0.798349"
                           z3="8.55038"
                           zFract="0.3526295"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21701"
                           xFract="0.77384225"
                           y3="1.4616"
                           yFract="0.29798712"
                           z3="8.41498"
                           zFract="0.34680816"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.63157"
                           xFract="0.7756767"
                           y3="3.9059"
                           yFract="0.7963245"
                           z3="8.57691"
                           zFract="0.3463244"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57141"
                           xFract="0.24275759"
                           y3="3.82649"
                           yFract="0.7801346"
                           z3="10.51324"
                           zFract="0.43800349"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.43719"
                           xFract="0.40959897"
                           y3="3.69074"
                           yFract="0.75245825"
                           z3="10.94353"
                           zFract="0.45447803"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14848"
                           xFract="0.13480563"
                           y3="0.6718"
                           yFract="0.1369648"
                           z3="5.87445"
                           zFract="0.24921628"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57195"
                           xFract="0.13476126"
                           y3="3.15011"
                           yFract="0.64223605"
                           z3="6.03531"
                           zFract="0.24861093"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.9790"
                           xFract="0.63296785"
                           y3="0.69371"
                           yFract="0.14143175"
                           z3="6.00492"
                           zFract="0.24733946"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.3796"
                           xFract="0.63136048"
                           y3="3.1476"
                           yFract="0.64172431"
                           z3="6.19771"
                           zFract="0.2482084"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.3900"
                           xFract="0.27384794"
                           y3="1.46384"
                           yFract="0.2984438"
                           z3="8.2446"
                           zFract="0.34691814"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80286"
                           xFract="0.27457042"
                           y3="3.91613"
                           yFract="0.79841016"
                           z3="8.55094"
                           zFract="0.35265279"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21904"
                           xFract="0.77419097"
                           y3="1.4617"
                           yFract="0.29800751"
                           z3="8.41434"
                           zFract="0.34677506"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.63374"
                           xFract="0.77611109"
                           y3="3.9054"
                           yFract="0.79622256"
                           z3="8.57642"
                           zFract="0.34629831"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57097"
                           xFract="0.24262598"
                           y3="3.82702"
                           yFract="0.78024265"
                           z3="10.51082"
                           zFract="0.43789951"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.43467"
                           xFract="0.40913825"
                           y3="3.69089"
                           yFract="0.75248883"
                           z3="10.94231"
                           zFract="0.45443186"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14812"
                           xFract="0.13467395"
                           y3="0.67247"
                           yFract="0.13710139"
                           z3="5.87457"
                           zFract="0.24922138"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57148"
                           xFract="0.13468021"
                           y3="3.15009"
                           yFract="0.64223197"
                           z3="6.03551"
                           zFract="0.24862083"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97873"
                           xFract="0.63289981"
                           y3="0.69391"
                           yFract="0.14147252"
                           z3="6.00522"
                           zFract="0.24735281"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.3796"
                           xFract="0.63135235"
                           y3="3.14768"
                           yFract="0.64174062"
                           z3="6.19768"
                           zFract="0.24820698"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38944"
                           xFract="0.27376925"
                           y3="1.46364"
                           yFract="0.29840303"
                           z3="8.24482"
                           zFract="0.34692941"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.8028"
                           xFract="0.27457301"
                           y3="3.9160"
                           yFract="0.79838366"
                           z3="8.55071"
                           zFract="0.35264323"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21819"
                           xFract="0.77404476"
                           y3="1.46166"
                           yFract="0.29799935"
                           z3="8.41461"
                           zFract="0.346789"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.63283"
                           xFract="0.77592889"
                           y3="3.90561"
                           yFract="0.79626537"
                           z3="8.57663"
                           zFract="0.34630945"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57115"
                           xFract="0.24268014"
                           y3="3.8268"
                           yFract="0.7801978"
                           z3="10.51184"
                           zFract="0.43794334"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.43572"
                           xFract="0.40932996"
                           y3="3.69083"
                           yFract="0.7524766"
                           z3="10.94282"
                           zFract="0.45445116"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14825"
                           xFract="0.13471013"
                           y3="0.67234"
                           yFract="0.13707489"
                           z3="5.87463"
                           zFract="0.24922382"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57159"
                           xFract="0.13470778"
                           y3="3.15001"
                           yFract="0.64221566"
                           z3="6.03548"
                           zFract="0.24861937"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97885"
                           xFract="0.63292306"
                           y3="0.69389"
                           yFract="0.14146845"
                           z3="6.00518"
                           zFract="0.24735079"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37967"
                           xFract="0.63137387"
                           y3="3.14759"
                           yFract="0.64172227"
                           z3="6.1978"
                           zFract="0.24821211"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.38971"
                           xFract="0.27382003"
                           y3="1.46361"
                           yFract="0.29839691"
                           z3="8.24468"
                           zFract="0.34692271"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80288"
                           xFract="0.27458004"
                           y3="3.91607"
                           yFract="0.79839793"
                           z3="8.5502"
                           zFract="0.35262093"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21854"
                           xFract="0.77410359"
                           y3="1.46169"
                           yFract="0.29800547"
                           z3="8.41452"
                           zFract="0.34678415"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.63307"
                           xFract="0.77597234"
                           y3="3.9056"
                           yFract="0.79626334"
                           z3="8.57653"
                           zFract="0.34630452"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57103"
                           xFract="0.24265283"
                           y3="3.82686"
                           yFract="0.78021003"
                           z3="10.51193"
                           zFract="0.43794745"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.43536"
                           xFract="0.40926429"
                           y3="3.69085"
                           yFract="0.75248068"
                           z3="10.9427"
                           zFract="0.45444691"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14863"
                           xFract="0.13481489"
                           y3="0.67197"
                           yFract="0.13699946"
                           z3="5.87478"
                           zFract="0.24922985"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57192"
                           xFract="0.13479049"
                           y3="3.14977"
                           yFract="0.64216673"
                           z3="6.03538"
                           zFract="0.24861455"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97922"
                           xFract="0.63299354"
                           y3="0.69384"
                           yFract="0.14145825"
                           z3="6.00507"
                           zFract="0.24734515"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.37991"
                           xFract="0.63144067"
                           y3="3.14735"
                           yFract="0.64167334"
                           z3="6.19817"
                           zFract="0.24822779"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.39052"
                           xFract="0.27397034"
                           y3="1.46354"
                           yFract="0.29838264"
                           z3="8.24427"
                           zFract="0.346903"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80312"
                           xFract="0.27460216"
                           y3="3.91627"
                           yFract="0.79843871"
                           z3="8.54867"
                           zFract="0.35255402"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2196"
                           xFract="0.77428184"
                           y3="1.46178"
                           yFract="0.29802382"
                           z3="8.41425"
                           zFract="0.34676958"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.6338"
                           xFract="0.77610545"
                           y3="3.90556"
                           yFract="0.79625518"
                           z3="8.57624"
                           zFract="0.34629015"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.57066"
                           xFract="0.24256813"
                           y3="3.82705"
                           yFract="0.78024877"
                           z3="10.5122"
                           zFract="0.43795978"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.43426"
                           xFract="0.40906272"
                           y3="3.69092"
                           yFract="0.75249495"
                           z3="10.94234"
                           zFract="0.45443418"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14876"
                           xFract="0.13484193"
                           y3="0.67193"
                           yFract="0.1369913"
                           z3="5.87482"
                           zFract="0.24923129"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57198"
                           xFract="0.13481328"
                           y3="3.14965"
                           yFract="0.64214226"
                           z3="6.03532"
                           zFract="0.24861199"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97934"
                           xFract="0.63301476"
                           y3="0.69384"
                           yFract="0.14145825"
                           z3="6.00505"
                           zFract="0.24734397"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38003"
                           xFract="0.63147204"
                           y3="3.14725"
                           yFract="0.64165296"
                           z3="6.19829"
                           zFract="0.2482328"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.39082"
                           xFract="0.27403149"
                           y3="1.46346"
                           yFract="0.29836633"
                           z3="8.24416"
                           zFract="0.34689759"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80324"
                           xFract="0.27461728"
                           y3="3.91633"
                           yFract="0.79845094"
                           z3="8.54821"
                           zFract="0.35253378"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.21995"
                           xFract="0.77433965"
                           y3="1.46182"
                           yFract="0.29803197"
                           z3="8.41418"
                           zFract="0.34676558"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.63401"
                           xFract="0.77614054"
                           y3="3.90558"
                           yFract="0.79625926"
                           z3="8.57615"
                           zFract="0.34628568"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.5702"
                           xFract="0.24247462"
                           y3="3.82717"
                           yFract="0.78027324"
                           z3="10.5121"
                           zFract="0.4379565"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.43422"
                           xFract="0.40905869"
                           y3="3.69089"
                           yFract="0.75248883"
                           z3="10.94239"
                           zFract="0.45443649"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14914"
                           xFract="0.13492129"
                           y3="0.67181"
                           yFract="0.13696684"
                           z3="5.87494"
                           zFract="0.24923565"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57218"
                           xFract="0.13488317"
                           y3="3.14931"
                           yFract="0.64207294"
                           z3="6.03514"
                           zFract="0.24860422"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97969"
                           xFract="0.63307663"
                           y3="0.69384"
                           yFract="0.14145825"
                           z3="6.00498"
                           zFract="0.24734003"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38038"
                           xFract="0.63156438"
                           y3="3.14695"
                           yFract="0.64159179"
                           z3="6.19863"
                           zFract="0.248247"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.39171"
                           xFract="0.27421321"
                           y3="1.46322"
                           yFract="0.2983174"
                           z3="8.24385"
                           zFract="0.34688224"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80361"
                           xFract="0.2746634"
                           y3="3.91652"
                           yFract="0.79848968"
                           z3="8.54682"
                           zFract="0.35247259"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.22101"
                           xFract="0.77451587"
                           y3="1.46193"
                           yFract="0.2980544"
                           z3="8.41397"
                           zFract="0.34675356"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.63463"
                           xFract="0.77624609"
                           y3="3.90562"
                           yFract="0.79626741"
                           z3="8.5759"
                           zFract="0.34627321"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.56884"
                           xFract="0.24219662"
                           y3="3.82754"
                           yFract="0.78034867"
                           z3="10.51178"
                           zFract="0.43794572"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.4341"
                           xFract="0.4090456"
                           y3="3.69081"
                           yFract="0.75247252"
                           z3="10.94256"
                           zFract="0.45444426"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14935"
                           xFract="0.13495639"
                           y3="0.67183"
                           yFract="0.13697091"
                           z3="5.87494"
                           zFract="0.24923506"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57222"
                           xFract="0.1349075"
                           y3="3.14914"
                           yFract="0.64203828"
                           z3="6.0350"
                           zFract="0.24859834"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.97989"
                           xFract="0.633113"
                           y3="0.69383"
                           yFract="0.14145621"
                           z3="6.00495"
                           zFract="0.24733823"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38058"
                           xFract="0.63160989"
                           y3="3.14685"
                           yFract="0.6415714"
                           z3="6.19871"
                           zFract="0.24825007"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.39223"
                           xFract="0.27432443"
                           y3="1.46303"
                           yFract="0.29827866"
                           z3="8.24377"
                           zFract="0.34687771"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80383"
                           xFract="0.27469619"
                           y3="3.91658"
                           yFract="0.79850191"
                           z3="8.54643"
                           zFract="0.3524551"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.22154"
                           xFract="0.77460347"
                           y3="1.46199"
                           yFract="0.29806663"
                           z3="8.41393"
                           zFract="0.34675034"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.63485"
                           xFract="0.77627889"
                           y3="3.90568"
                           yFract="0.79627965"
                           z3="8.57582"
                           zFract="0.34626909"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.56851"
                           xFract="0.24212305"
                           y3="3.82769"
                           yFract="0.78037925"
                           z3="10.51146"
                           zFract="0.43793257"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.43366"
                           xFract="0.40896579"
                           y3="3.69083"
                           yFract="0.7524766"
                           z3="10.94248"
                           zFract="0.45444194"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.14999"
                           xFract="0.13506242"
                           y3="0.6719"
                           yFract="0.13698518"
                           z3="5.87492"
                           zFract="0.24923241"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57236"
                           xFract="0.13498608"
                           y3="3.14861"
                           yFract="0.64193023"
                           z3="6.03455"
                           zFract="0.24857938"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.9805"
                           xFract="0.63322287"
                           y3="0.69381"
                           yFract="0.14145214"
                           z3="6.00488"
                           zFract="0.24733363"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38118"
                           xFract="0.63174846"
                           y3="3.14653"
                           yFract="0.64150616"
                           z3="6.19895"
                           zFract="0.24825932"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.39379"
                           xFract="0.27465911"
                           y3="1.46245"
                           yFract="0.29816041"
                           z3="8.24353"
                           zFract="0.34686413"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80451"
                           xFract="0.27479914"
                           y3="3.91675"
                           yFract="0.79853657"
                           z3="8.54526"
                           zFract="0.3524026"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.22312"
                           xFract="0.77486755"
                           y3="1.46214"
                           yFract="0.29809721"
                           z3="8.41382"
                           zFract="0.3467412"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.63552"
                           xFract="0.77638007"
                           y3="3.90585"
                           yFract="0.79631431"
                           z3="8.57559"
                           zFract="0.34625714"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.56751"
                           xFract="0.24189955"
                           y3="3.82815"
                           yFract="0.78047304"
                           z3="10.51049"
                           zFract="0.43789268"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.43234"
                           xFract="0.40872736"
                           y3="3.69088"
                           yFract="0.75248679"
                           z3="10.94225"
                           zFract="0.45443543"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
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                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
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                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
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                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15126"
                           xFract="0.13527373"
                           y3="0.67203"
                           yFract="0.13701169"
                           z3="5.87487"
                           zFract="0.2492267"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57263"
                           xFract="0.13514045"
                           y3="3.14756"
                           yFract="0.64171616"
                           z3="6.03367"
                           zFract="0.24854233"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98172"
                           xFract="0.63344159"
                           y3="0.69378"
                           yFract="0.14144602"
                           z3="6.00473"
                           zFract="0.24732399"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38239"
                           xFract="0.63202635"
                           y3="3.1459"
                           yFract="0.64137772"
                           z3="6.19944"
                           zFract="0.24827822"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.39692"
                           xFract="0.27532923"
                           y3="1.4613"
                           yFract="0.29792596"
                           z3="8.24307"
                           zFract="0.3468378"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80586"
                           xFract="0.27500225"
                           y3="3.9171"
                           yFract="0.79860793"
                           z3="8.54291"
                           zFract="0.35229719"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.22629"
                           xFract="0.77539749"
                           y3="1.46244"
                           yFract="0.29815838"
                           z3="8.4136"
                           zFract="0.3467229"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.63685"
                           xFract="0.77657863"
                           y3="3.90621"
                           yFract="0.7963877"
                           z3="8.57513"
                           zFract="0.34623325"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.56552"
                           xFract="0.24145432"
                           y3="3.82907"
                           yFract="0.7806606"
                           z3="10.50856"
                           zFract="0.43781332"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.42971"
                           xFract="0.40825125"
                           y3="3.69099"
                           yFract="0.75250922"
                           z3="10.94179"
                           zFract="0.45442237"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15381"
                           xFract="0.13569914"
                           y3="0.67228"
                           yFract="0.13706266"
                           z3="5.87478"
                           zFract="0.24921571"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57317"
                           xFract="0.13545019"
                           y3="3.14545"
                           yFract="0.64128598"
                           z3="6.03191"
                           zFract="0.24846824"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98415"
                           xFract="0.6338793"
                           y3="0.6937"
                           yFract="0.14142971"
                           z3="6.00442"
                           zFract="0.24730433"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.3848"
                           xFract="0.63258137"
                           y3="3.14463"
                           yFract="0.6411188"
                           z3="6.2004"
                           zFract="0.24831519"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.40318"
                           xFract="0.27666947"
                           y3="1.4590"
                           yFract="0.29745704"
                           z3="8.24213"
                           zFract="0.34678427"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80855"
                           xFract="0.27540773"
                           y3="3.91779"
                           yFract="0.7987486"
                           z3="8.53822"
                           zFract="0.35208683"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23262"
                           xFract="0.77645356"
                           y3="1.46306"
                           yFract="0.29828478"
                           z3="8.41315"
                           zFract="0.34668584"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.63952"
                           xFract="0.77697955"
                           y3="3.90691"
                           yFract="0.79653042"
                           z3="8.5742"
                           zFract="0.34618504"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.56153"
                           xFract="0.24056209"
                           y3="3.83091"
                           yFract="0.78103574"
                           z3="10.5047"
                           zFract="0.43765461"/>
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                           id="a18"
                           x3="4.42443"
                           xFract="0.40729549"
                           y3="3.69121"
                           yFract="0.75255407"
                           z3="10.94087"
                           zFract="0.4543963"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a17" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15275"
                           xFract="0.1355219"
                           y3="0.67218"
                           yFract="0.13704227"
                           z3="5.87482"
                           zFract="0.24922038"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57294"
                           xFract="0.13532118"
                           y3="3.14632"
                           yFract="0.64146335"
                           z3="6.03264"
                           zFract="0.248499"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98314"
                           xFract="0.6336977"
                           y3="0.69373"
                           yFract="0.14143583"
                           z3="6.00455"
                           zFract="0.24731256"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.3838"
                           xFract="0.63235077"
                           y3="3.14516"
                           yFract="0.64122685"
                           z3="6.2000"
                           zFract="0.24829977"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.40059"
                           xFract="0.27611411"
                           y3="1.45996"
                           yFract="0.29765276"
                           z3="8.24252"
                           zFract="0.34680645"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80743"
                           xFract="0.27523816"
                           y3="3.91751"
                           yFract="0.79869152"
                           z3="8.54017"
                           zFract="0.35217429"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.22999"
                           xFract="0.77601503"
                           y3="1.4628"
                           yFract="0.29823177"
                           z3="8.41334"
                           zFract="0.34670137"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.63842"
                           xFract="0.77681454"
                           y3="3.90662"
                           yFract="0.79647129"
                           z3="8.57458"
                           zFract="0.34620477"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.56318"
                           xFract="0.24093097"
                           y3="3.83015"
                           yFract="0.78088079"
                           z3="10.5063"
                           zFract="0.4377204"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.42662"
                           xFract="0.40769179"
                           y3="3.69112"
                           yFract="0.75253572"
                           z3="10.94125"
                           zFract="0.45440704"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a17" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                  <formula concise="HOPt16">
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                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
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               <molecule id="calculation.position.40">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
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                           x3="4.27303"
                           xFract="0.33797824"
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                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
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                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
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                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
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                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
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                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15302"
                           xFract="0.13557573"
                           y3="0.67212"
                           yFract="0.13703004"
                           z3="5.87471"
                           zFract="0.24921502"/>
                     <atom elementType="Pt"
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                           x3="2.57308"
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                           y3="3.14618"
                           yFract="0.64143481"
                           z3="6.03246"
                           zFract="0.24849108"/>
                     <atom elementType="Pt"
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                           x3="3.98344"
                           xFract="0.63375582"
                           y3="0.69368"
                           yFract="0.14142563"
                           z3="6.00449"
                           zFract="0.24730926"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38398"
                           xFract="0.63238868"
                           y3="3.1451"
                           yFract="0.64121462"
                           z3="6.19996"
                           zFract="0.24829766"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.40125"
                           xFract="0.27625008"
                           y3="1.45977"
                           yFract="0.29761402"
                           z3="8.24249"
                           zFract="0.3468037"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80772"
                           xFract="0.27528638"
                           y3="3.91754"
                           yFract="0.79869763"
                           z3="8.53991"
                           zFract="0.35216227"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23061"
                           xFract="0.77612057"
                           y3="1.46284"
                           yFract="0.29823993"
                           z3="8.41336"
                           zFract="0.34670054"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.63876"
                           xFract="0.7768716"
                           y3="3.90665"
                           yFract="0.79647741"
                           z3="8.57452"
                           zFract="0.34620124"/>
                     <atom elementType="O"
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                           x3="3.56297"
                           xFract="0.24087556"
                           y3="3.83033"
                           yFract="0.78091749"
                           z3="10.50577"
                           zFract="0.43769783"/>
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                           id="a18"
                           x3="4.42586"
                           xFract="0.40755134"
                           y3="3.69118"
                           yFract="0.75254796"
                           z3="10.94106"
                           zFract="0.45440077"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15382"
                           xFract="0.13573239"
                           y3="0.67197"
                           yFract="0.13699946"
                           z3="5.87437"
                           zFract="0.24919848"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57348"
                           xFract="0.13547351"
                           y3="3.14576"
                           yFract="0.64134918"
                           z3="6.0319"
                           zFract="0.24846652"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98431"
                           xFract="0.63392587"
                           y3="0.69352"
                           yFract="0.14139301"
                           z3="6.0043"
                           zFract="0.24729901"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38452"
                           xFract="0.63250141"
                           y3="3.14493"
                           yFract="0.64117996"
                           z3="6.19985"
                           zFract="0.24829176"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.40325"
                           xFract="0.27665951"
                           y3="1.45922"
                           yFract="0.29750189"
                           z3="8.24241"
                           zFract="0.34679582"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.80859"
                           xFract="0.27543105"
                           y3="3.91763"
                           yFract="0.79871598"
                           z3="8.53913"
                           zFract="0.3521262"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23246"
                           xFract="0.77643746"
                           y3="1.46294"
                           yFract="0.29826031"
                           z3="8.41343"
                           zFract="0.34669852"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.63981"
                           xFract="0.77704503"
                           y3="3.90677"
                           yFract="0.79650187"
                           z3="8.57435"
                           zFract="0.34619096"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.56231"
                           xFract="0.24070405"
                           y3="3.83087"
                           yFract="0.78102758"
                           z3="10.50415"
                           zFract="0.4376289"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.42356"
                           xFract="0.40712646"
                           y3="3.69136"
                           yFract="0.75258465"
                           z3="10.94046"
                           zFract="0.45438069"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15543"
                           xFract="0.13604951"
                           y3="0.67165"
                           yFract="0.13693421"
                           z3="5.8737"
                           zFract="0.24916583"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57429"
                           xFract="0.13570201"
                           y3="3.14492"
                           yFract="0.64117792"
                           z3="6.03079"
                           zFract="0.24841781"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98606"
                           xFract="0.63426672"
                           y3="0.69321"
                           yFract="0.14132981"
                           z3="6.00394"
                           zFract="0.24727935"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38559"
                           xFract="0.63272509"
                           y3="3.14459"
                           yFract="0.64111064"
                           z3="6.19961"
                           zFract="0.24827911"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.40726"
                           xFract="0.27748215"
                           y3="1.4581"
                           yFract="0.29727355"
                           z3="8.24223"
                           zFract="0.34677919"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.81032"
                           xFract="0.27571758"
                           y3="3.91782"
                           yFract="0.79875472"
                           z3="8.53757"
                           zFract="0.35205409"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23616"
                           xFract="0.77707023"
                           y3="1.46315"
                           yFract="0.29830313"
                           z3="8.41357"
                           zFract="0.34669448"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.64189"
                           xFract="0.7773904"
                           y3="3.90699"
                           yFract="0.79654673"
                           z3="8.57399"
                           zFract="0.34616961"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.56101"
                           xFract="0.24036353"
                           y3="3.83196"
                           yFract="0.78124981"
                           z3="10.50092"
                           zFract="0.43749141"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.41897"
                           xFract="0.40627745"
                           y3="3.69173"
                           yFract="0.75266009"
                           z3="10.93928"
                           zFract="0.45434136"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15494"
                           xFract="0.13595273"
                           y3="0.67175"
                           yFract="0.1369546"
                           z3="5.8739"
                           zFract="0.2491756"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57404"
                           xFract="0.13563243"
                           y3="3.14517"
                           yFract="0.64122889"
                           z3="6.03113"
                           zFract="0.24843275"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98554"
                           xFract="0.63416464"
                           y3="0.69331"
                           yFract="0.1413502"
                           z3="6.00405"
                           zFract="0.24728531"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38527"
                           xFract="0.63265837"
                           y3="3.14469"
                           yFract="0.64113103"
                           z3="6.19968"
                           zFract="0.24828281"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.40605"
                           xFract="0.27723371"
                           y3="1.45844"
                           yFract="0.29734287"
                           z3="8.24229"
                           zFract="0.34678445"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.8098"
                           xFract="0.27563175"
                           y3="3.91776"
                           yFract="0.79874248"
                           z3="8.53804"
                           zFract="0.35207582"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23505"
                           xFract="0.77688009"
                           y3="1.46309"
                           yFract="0.2982909"
                           z3="8.41353"
                           zFract="0.34669577"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.64126"
                           xFract="0.77728613"
                           y3="3.90692"
                           yFract="0.79653245"
                           z3="8.5741"
                           zFract="0.34617612"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.5614"
                           xFract="0.24046497"
                           y3="3.83164"
                           yFract="0.78118457"
                           z3="10.50189"
                           zFract="0.43753269"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.42035"
                           xFract="0.40653258"
                           y3="3.69162"
                           yFract="0.75263766"
                           z3="10.93964"
                           zFract="0.45435341"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15542"
                           xFract="0.13605993"
                           y3="0.67153"
                           yFract="0.13690975"
                           z3="5.87351"
                           zFract="0.24915785"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57451"
                           xFract="0.1357206"
                           y3="3.14512"
                           yFract="0.6412187"
                           z3="6.03084"
                           zFract="0.24841908"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98623"
                           xFract="0.63430591"
                           y3="0.69312"
                           yFract="0.14131146"
                           z3="6.0039"
                           zFract="0.24727731"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38547"
                           xFract="0.63268966"
                           y3="3.14473"
                           yFract="0.64113919"
                           z3="6.19937"
                           zFract="0.24826886"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.40742"
                           xFract="0.27750129"
                           y3="1.45819"
                           yFract="0.2972919"
                           z3="8.24229"
                           zFract="0.34678121"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.81043"
                           xFract="0.27575328"
                           y3="3.91766"
                           yFract="0.7987221"
                           z3="8.53775"
                           zFract="0.35206181"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23623"
                           xFract="0.77708768"
                           y3="1.4631"
                           yFract="0.29829294"
                           z3="8.41369"
                           zFract="0.34669954"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.64217"
                           xFract="0.77745513"
                           y3="3.90684"
                           yFract="0.79651614"
                           z3="8.57405"
                           zFract="0.34617169"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.56045"
                           xFract="0.24024117"
                           y3="3.83219"
                           yFract="0.7812967"
                           z3="10.50037"
                           zFract="0.43746882"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.41917"
                           xFract="0.40631687"
                           y3="3.69169"
                           yFract="0.75265193"
                           z3="10.9394"
                           zFract="0.45434607"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15651"
                           xFract="0.13630441"
                           y3="0.67102"
                           yFract="0.13680577"
                           z3="5.87262"
                           zFract="0.24911738"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57556"
                           xFract="0.1359184"
                           y3="3.1450"
                           yFract="0.64119423"
                           z3="6.03019"
                           zFract="0.24838847"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.9878"
                           xFract="0.63462713"
                           y3="0.69269"
                           yFract="0.14122379"
                           z3="6.00357"
                           zFract="0.2472596"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38594"
                           xFract="0.63276259"
                           y3="3.14483"
                           yFract="0.64115957"
                           z3="6.19864"
                           zFract="0.24823599"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41055"
                           xFract="0.27811251"
                           y3="1.45762"
                           yFract="0.29717569"
                           z3="8.2423"
                           zFract="0.34677426"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.81186"
                           xFract="0.27602944"
                           y3="3.91743"
                           yFract="0.79867521"
                           z3="8.53711"
                           zFract="0.35203079"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.23894"
                           xFract="0.77756575"
                           y3="1.46311"
                           yFract="0.29829497"
                           z3="8.41406"
                           zFract="0.34670833"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.64424"
                           xFract="0.77784037"
                           y3="3.90665"
                           yFract="0.79647741"
                           z3="8.57395"
                           zFract="0.3461622"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.55826"
                           xFract="0.23972707"
                           y3="3.83344"
                           yFract="0.78155155"
                           z3="10.49688"
                           zFract="0.43732223"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.41648"
                           xFract="0.40582507"
                           y3="3.69185"
                           yFract="0.75268455"
                           z3="10.93887"
                           zFract="0.45433007"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15868"
                           xFract="0.13678959"
                           y3="0.67002"
                           yFract="0.13660189"
                           z3="5.87085"
                           zFract="0.24903687"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57768"
                           xFract="0.13631857"
                           y3="3.14475"
                           yFract="0.64114326"
                           z3="6.02889"
                           zFract="0.24832721"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99094"
                           xFract="0.63526957"
                           y3="0.69183"
                           yFract="0.14104846"
                           z3="6.00291"
                           zFract="0.24722417"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38687"
                           xFract="0.63290669"
                           y3="3.14503"
                           yFract="0.64120035"
                           z3="6.19718"
                           zFract="0.24817029"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41682"
                           xFract="0.2793357"
                           y3="1.45649"
                           yFract="0.29694531"
                           z3="8.24233"
                           zFract="0.34676073"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.81474"
                           xFract="0.27658529"
                           y3="3.91697"
                           yFract="0.79858142"
                           z3="8.53581"
                           zFract="0.35196785"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24435"
                           xFract="0.7785191"
                           y3="1.46314"
                           yFract="0.29830109"
                           z3="8.41481"
                           zFract="0.34672634"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.64837"
                           xFract="0.77861009"
                           y3="3.90626"
                           yFract="0.7963979"
                           z3="8.57375"
                           zFract="0.34614328"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.55389"
                           xFract="0.23869962"
                           y3="3.83595"
                           yFract="0.78206328"
                           z3="10.48992"
                           zFract="0.43702985"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.41109"
                           xFract="0.40483971"
                           y3="3.69217"
                           yFract="0.7527498"
                           z3="10.9378"
                           zFract="0.45429767"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15711"
                           xFract="0.1364379"
                           y3="0.67075"
                           yFract="0.13675073"
                           z3="5.87213"
                           zFract="0.24909509"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57615"
                           xFract="0.13602982"
                           y3="3.14493"
                           yFract="0.64117996"
                           z3="6.02983"
                           zFract="0.2483715"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98867"
                           xFract="0.6348053"
                           y3="0.69245"
                           yFract="0.14117486"
                           z3="6.00339"
                           zFract="0.24724991"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38619"
                           xFract="0.6328007"
                           y3="3.14489"
                           yFract="0.64117181"
                           z3="6.19824"
                           zFract="0.248218"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41228"
                           xFract="0.27844983"
                           y3="1.45731"
                           yFract="0.29711249"
                           z3="8.24231"
                           zFract="0.3467706"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.81266"
                           xFract="0.27618305"
                           y3="3.91731"
                           yFract="0.79865074"
                           z3="8.53675"
                           zFract="0.35201334"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24043"
                           xFract="0.77782814"
                           y3="1.46312"
                           yFract="0.29829701"
                           z3="8.41427"
                           zFract="0.34671343"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.64538"
                           xFract="0.77805307"
                           y3="3.90654"
                           yFract="0.79645498"
                           z3="8.5739"
                           zFract="0.34615721"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.55706"
                           xFract="0.23944486"
                           y3="3.83413"
                           yFract="0.78169222"
                           z3="10.49496"
                           zFract="0.43724156"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.41499"
                           xFract="0.40555252"
                           y3="3.69194"
                           yFract="0.7527029"
                           z3="10.93857"
                           zFract="0.45432093"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15729"
                           xFract="0.13647886"
                           y3="0.67066"
                           yFract="0.13673238"
                           z3="5.87199"
                           zFract="0.24908871"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57632"
                           xFract="0.1360619"
                           y3="3.14491"
                           yFract="0.64117588"
                           z3="6.02972"
                           zFract="0.24836634"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98893"
                           xFract="0.63485838"
                           y3="0.69238"
                           yFract="0.14116059"
                           z3="6.00334"
                           zFract="0.24724717"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38627"
                           xFract="0.63281281"
                           y3="3.14491"
                           yFract="0.64117588"
                           z3="6.19811"
                           zFract="0.24821215"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.4128"
                           xFract="0.2785509"
                           y3="1.45722"
                           yFract="0.29709414"
                           z3="8.24231"
                           zFract="0.34676936"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.8129"
                           xFract="0.27622954"
                           y3="3.91727"
                           yFract="0.79864258"
                           z3="8.53664"
                           zFract="0.35200803"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24088"
                           xFract="0.77790769"
                           y3="1.46312"
                           yFract="0.29829701"
                           z3="8.41433"
                           zFract="0.34671483"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.64572"
                           xFract="0.77811622"
                           y3="3.90651"
                           yFract="0.79644886"
                           z3="8.57388"
                           zFract="0.3461555"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.55669"
                           xFract="0.23935812"
                           y3="3.83434"
                           yFract="0.78173504"
                           z3="10.49438"
                           zFract="0.43721721"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.41454"
                           xFract="0.40547094"
                           y3="3.69196"
                           yFract="0.75270698"
                           z3="10.93848"
                           zFract="0.45431821"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15789"
                           xFract="0.13662149"
                           y3="0.6703"
                           yFract="0.13665898"
                           z3="5.87141"
                           zFract="0.24906267"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57711"
                           xFract="0.13618734"
                           y3="3.14505"
                           yFract="0.64120443"
                           z3="6.02957"
                           zFract="0.24835757"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.98994"
                           xFract="0.63507552"
                           y3="0.6920"
                           yFract="0.14108312"
                           z3="6.00327"
                           zFract="0.24724207"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38645"
                           xFract="0.63281619"
                           y3="3.14519"
                           yFract="0.64123297"
                           z3="6.19755"
                           zFract="0.2481871"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41467"
                           xFract="0.27889468"
                           y3="1.45709"
                           yFract="0.29706763"
                           z3="8.2423"
                           zFract="0.3467642"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.81409"
                           xFract="0.27646835"
                           y3="3.91699"
                           yFract="0.7985855"
                           z3="8.53571"
                           zFract="0.35196522"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24249"
                           xFract="0.77820247"
                           y3="1.46302"
                           yFract="0.29827662"
                           z3="8.41451"
                           zFract="0.3467185"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.64739"
                           xFract="0.77845918"
                           y3="3.90604"
                           yFract="0.79635304"
                           z3="8.57384"
                           zFract="0.34615008"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.55564"
                           xFract="0.23910243"
                           y3="3.83503"
                           yFract="0.78187571"
                           z3="10.49294"
                           zFract="0.43715684"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.41232"
                           xFract="0.40505512"
                           y3="3.69219"
                           yFract="0.75275387"
                           z3="10.93786"
                           zFract="0.45429698"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15939"
                           xFract="0.13697909"
                           y3="0.66939"
                           yFract="0.13647345"
                           z3="5.8700"
                           zFract="0.24899931"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57907"
                           xFract="0.1364993"
                           y3="3.14539"
                           yFract="0.64127374"
                           z3="6.0292"
                           zFract="0.24833593"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99244"
                           xFract="0.63561396"
                           y3="0.69105"
                           yFract="0.14088944"
                           z3="6.00312"
                           zFract="0.24723046"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.3869"
                           xFract="0.63282262"
                           y3="3.14591"
                           yFract="0.64137976"
                           z3="6.19615"
                           zFract="0.24812446"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41926"
                           xFract="0.27973658"
                           y3="1.45679"
                           yFract="0.29700647"
                           z3="8.24228"
                           zFract="0.34675168"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.81702"
                           xFract="0.27705538"
                           y3="3.91631"
                           yFract="0.79844686"
                           z3="8.53341"
                           zFract="0.35185936"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24644"
                           xFract="0.77892716"
                           y3="1.46276"
                           yFract="0.29822362"
                           z3="8.41494"
                           zFract="0.34672701"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65151"
                           xFract="0.77930635"
                           y3="3.90487"
                           yFract="0.79611451"
                           z3="8.57374"
                           zFract="0.34613669"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.55307"
                           xFract="0.23847545"
                           y3="3.83673"
                           yFract="0.7822223"
                           z3="10.48938"
                           zFract="0.43700754"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40686"
                           xFract="0.404032"
                           y3="3.69276"
                           yFract="0.75287008"
                           z3="10.93631"
                           zFract="0.45424369"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15882"
                           xFract="0.13684379"
                           y3="0.66973"
                           yFract="0.13654277"
                           z3="5.87054"
                           zFract="0.24902358"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57833"
                           xFract="0.13638169"
                           y3="3.14526"
                           yFract="0.64124724"
                           z3="6.02934"
                           zFract="0.24834412"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.9915"
                           xFract="0.63541122"
                           y3="0.69141"
                           yFract="0.14096283"
                           z3="6.00318"
                           zFract="0.24723498"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38673"
                           xFract="0.63281999"
                           y3="3.14564"
                           yFract="0.64132471"
                           z3="6.19668"
                           zFract="0.24814817"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41752"
                           xFract="0.27941781"
                           y3="1.4569"
                           yFract="0.2970289"
                           z3="8.24229"
                           zFract="0.34675653"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.81591"
                           xFract="0.27683275"
                           y3="3.91657"
                           yFract="0.79849987"
                           z3="8.53428"
                           zFract="0.35189941"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24494"
                           xFract="0.77865184"
                           y3="1.46286"
                           yFract="0.298244"
                           z3="8.41477"
                           zFract="0.34672349"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.64995"
                           xFract="0.77898487"
                           y3="3.90532"
                           yFract="0.79620625"
                           z3="8.57378"
                           zFract="0.34614184"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.55404"
                           xFract="0.23871192"
                           y3="3.83609"
                           yFract="0.78209182"
                           z3="10.49073"
                           zFract="0.43706416"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40894"
                           xFract="0.40442205"
                           y3="3.69254"
                           yFract="0.75282523"
                           z3="10.9369"
                           zFract="0.45426398"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15824"
                           xFract="0.1367047"
                           y3="0.67009"
                           yFract="0.13661617"
                           z3="5.87109"
                           zFract="0.24904827"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57757"
                           xFract="0.13626054"
                           y3="3.14513"
                           yFract="0.64122074"
                           z3="6.02949"
                           zFract="0.24835279"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99052"
                           xFract="0.6352004"
                           y3="0.69178"
                           yFract="0.14103827"
                           z3="6.00324"
                           zFract="0.24723958"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38655"
                           xFract="0.63281661"
                           y3="3.14536"
                           yFract="0.64126763"
                           z3="6.19722"
                           zFract="0.24817235"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41573"
                           xFract="0.27908918"
                           y3="1.45702"
                           yFract="0.29705336"
                           z3="8.2423"
                           zFract="0.34676151"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.81477"
                           xFract="0.27660481"
                           y3="3.91683"
                           yFract="0.79855288"
                           z3="8.53518"
                           zFract="0.35194082"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2434"
                           xFract="0.77836943"
                           y3="1.46296"
                           yFract="0.29826439"
                           z3="8.41461"
                           zFract="0.3467205"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.64835"
                           xFract="0.77865631"
                           y3="3.90577"
                           yFract="0.796298"
                           z3="8.57382"
                           zFract="0.3461471"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.55505"
                           xFract="0.2389575"
                           y3="3.83543"
                           yFract="0.78195726"
                           z3="10.49212"
                           zFract="0.43712243"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.41106"
                           xFract="0.40481918"
                           y3="3.69232"
                           yFract="0.75278038"
                           z3="10.9375"
                           zFract="0.45428459"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15859"
                           xFract="0.13678891"
                           y3="0.66987"
                           yFract="0.13657131"
                           z3="5.87075"
                           zFract="0.24903303"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57803"
                           xFract="0.13633373"
                           y3="3.14521"
                           yFract="0.64123705"
                           z3="6.0294"
                           zFract="0.24834757"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99111"
                           xFract="0.63532806"
                           y3="0.69155"
                           yFract="0.14099137"
                           z3="6.0032"
                           zFract="0.24723665"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38666"
                           xFract="0.63281879"
                           y3="3.14553"
                           yFract="0.64130229"
                           z3="6.1969"
                           zFract="0.24815801"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41681"
                           xFract="0.27928722"
                           y3="1.45695"
                           yFract="0.29703909"
                           z3="8.24229"
                           zFract="0.34675833"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.81546"
                           xFract="0.27674304"
                           y3="3.91667"
                           yFract="0.79852026"
                           z3="8.53464"
                           zFract="0.35191596"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24433"
                           xFract="0.77853994"
                           y3="1.4629"
                           yFract="0.29825216"
                           z3="8.41471"
                           zFract="0.34672245"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.64932"
                           xFract="0.77885623"
                           y3="3.90549"
                           yFract="0.79624091"
                           z3="8.57379"
                           zFract="0.34614367"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.55444"
                           xFract="0.23880904"
                           y3="3.83583"
                           yFract="0.78203881"
                           z3="10.49128"
                           zFract="0.43708721"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40977"
                           xFract="0.40457691"
                           y3="3.69246"
                           yFract="0.75280892"
                           z3="10.93713"
                           zFract="0.45427183"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                  <formula concise="HOPt16">
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                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
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                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
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                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
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                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15874"
                           xFract="0.1368002"
                           y3="0.67002"
                           yFract="0.13660189"
                           z3="5.87079"
                           zFract="0.24903413"/>
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                           id="a10"
                           x3="2.57819"
                           xFract="0.13635694"
                           y3="3.14526"
                           yFract="0.64124724"
                           z3="6.02953"
                           zFract="0.24835268"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.9912"
                           xFract="0.63535514"
                           y3="0.69144"
                           yFract="0.14096895"
                           z3="6.00338"
                           zFract="0.24724434"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38681"
                           xFract="0.63283718"
                           y3="3.14561"
                           yFract="0.6413186"
                           z3="6.19688"
                           zFract="0.24815663"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41691"
                           xFract="0.2792856"
                           y3="1.45714"
                           yFract="0.29707783"
                           z3="8.24217"
                           zFract="0.3467526"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.81617"
                           xFract="0.27687668"
                           y3="3.91659"
                           yFract="0.79850395"
                           z3="8.53383"
                           zFract="0.35187929"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24461"
                           xFract="0.77860264"
                           y3="1.46277"
                           yFract="0.29822566"
                           z3="8.41459"
                           zFract="0.34671674"/>
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                           x3="6.64992"
                           xFract="0.779008"
                           y3="3.90504"
                           yFract="0.79614916"
                           z3="8.57382"
                           zFract="0.34614407"/>
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                           y3="3.83584"
                           yFract="0.78204085"
                           z3="10.49164"
                           zFract="0.43710446"/>
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                           x3="4.40949"
                           xFract="0.40451928"
                           y3="3.69254"
                           yFract="0.75282523"
                           z3="10.93706"
                           zFract="0.45426942"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15913"
                           xFract="0.13683055"
                           y3="0.6704"
                           yFract="0.13667937"
                           z3="5.87089"
                           zFract="0.24903683"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57863"
                           xFract="0.13642254"
                           y3="3.14538"
                           yFract="0.64127171"
                           z3="6.02989"
                           zFract="0.24836685"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99144"
                           xFract="0.63542702"
                           y3="0.69115"
                           yFract="0.14090982"
                           z3="6.00387"
                           zFract="0.24726528"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38722"
                           xFract="0.63288529"
                           y3="3.14585"
                           yFract="0.64136753"
                           z3="6.19685"
                           zFract="0.24815388"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41716"
                           xFract="0.27927698"
                           y3="1.45766"
                           yFract="0.29718384"
                           z3="8.24183"
                           zFract="0.34673649"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.81808"
                           xFract="0.27723668"
                           y3="3.91637"
                           yFract="0.7984591"
                           z3="8.53164"
                           zFract="0.35178016"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24537"
                           xFract="0.77877152"
                           y3="1.46243"
                           yFract="0.29815634"
                           z3="8.41426"
                           zFract="0.34670102"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65154"
                           xFract="0.77941829"
                           y3="3.90382"
                           yFract="0.79590043"
                           z3="8.57391"
                           zFract="0.34614554"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.55199"
                           xFract="0.23837085"
                           y3="3.83588"
                           yFract="0.78204901"
                           z3="10.49263"
                           zFract="0.43715181"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40872"
                           xFract="0.40435879"
                           y3="3.69278"
                           yFract="0.75287416"
                           z3="10.93686"
                           zFract="0.45426247"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15906"
                           xFract="0.13682528"
                           y3="0.67033"
                           yFract="0.1366651"
                           z3="5.87087"
                           zFract="0.24903626"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57854"
                           xFract="0.13640866"
                           y3="3.14536"
                           yFract="0.64126763"
                           z3="6.02982"
                           zFract="0.2483641"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99139"
                           xFract="0.6354131"
                           y3="0.6912"
                           yFract="0.14092002"
                           z3="6.00377"
                           zFract="0.24726102"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38714"
                           xFract="0.63287521"
                           y3="3.14581"
                           yFract="0.64135937"
                           z3="6.19686"
                           zFract="0.24815459"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41711"
                           xFract="0.2792783"
                           y3="1.45756"
                           yFract="0.29716345"
                           z3="8.24189"
                           zFract="0.34673936"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.81772"
                           xFract="0.27716897"
                           y3="3.91641"
                           yFract="0.79846725"
                           z3="8.53205"
                           zFract="0.35179873"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24523"
                           xFract="0.77874068"
                           y3="1.46249"
                           yFract="0.29816857"
                           z3="8.41432"
                           zFract="0.34670389"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65124"
                           xFract="0.77934189"
                           y3="3.90405"
                           yFract="0.79594733"
                           z3="8.57389"
                           zFract="0.34614512"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.55233"
                           xFract="0.23843197"
                           y3="3.83587"
                           yFract="0.78204697"
                           z3="10.49244"
                           zFract="0.43714273"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40887"
                           xFract="0.40439038"
                           y3="3.69273"
                           yFract="0.75286397"
                           z3="10.9369"
                           zFract="0.45426387"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15923"
                           xFract="0.13681573"
                           y3="0.67072"
                           yFract="0.13674461"
                           z3="5.87088"
                           zFract="0.24903565"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57869"
                           xFract="0.13643314"
                           y3="3.14538"
                           yFract="0.64127171"
                           z3="6.02984"
                           zFract="0.24836454"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99129"
                           xFract="0.63539948"
                           y3="0.69116"
                           yFract="0.14091186"
                           z3="6.00407"
                           zFract="0.24727428"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38743"
                           xFract="0.63293257"
                           y3="3.14575"
                           yFract="0.64134714"
                           z3="6.19696"
                           zFract="0.24815823"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41691"
                           xFract="0.27922873"
                           y3="1.4577"
                           yFract="0.297192"
                           z3="8.24181"
                           zFract="0.34673623"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.81843"
                           xFract="0.2773016"
                           y3="3.91634"
                           yFract="0.79845298"
                           z3="8.5322"
                           zFract="0.35180343"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24524"
                           xFract="0.77877393"
                           y3="1.46218"
                           yFract="0.29810537"
                           z3="8.41413"
                           zFract="0.34669614"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65171"
                           xFract="0.77948084"
                           y3="3.9035"
                           yFract="0.79583519"
                           z3="8.5740"
                           zFract="0.34614946"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.55189"
                           xFract="0.23833997"
                           y3="3.83601"
                           yFract="0.78207551"
                           z3="10.49216"
                           zFract="0.43713161"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40854"
                           xFract="0.40431478"
                           y3="3.6929"
                           yFract="0.75289863"
                           z3="10.93686"
                           zFract="0.45426276"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15974"
                           xFract="0.1367891"
                           y3="0.67187"
                           yFract="0.13697907"
                           z3="5.87091"
                           zFract="0.24903384"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57912"
                           xFract="0.13650307"
                           y3="3.14544"
                           yFract="0.64128394"
                           z3="6.0299"
                           zFract="0.2483659"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99097"
                           xFract="0.63535408"
                           y3="0.69105"
                           yFract="0.14088944"
                           z3="6.00494"
                           zFract="0.24731281"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38828"
                           xFract="0.63309908"
                           y3="3.14559"
                           yFract="0.64131452"
                           z3="6.19726"
                           zFract="0.24816916"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41631"
                           xFract="0.27908"
                           y3="1.45812"
                           yFract="0.29727763"
                           z3="8.24157"
                           zFract="0.34672682"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82057"
                           xFract="0.27770124"
                           y3="3.91613"
                           yFract="0.79841016"
                           z3="8.53266"
                           zFract="0.35181794"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24526"
                           xFract="0.77887394"
                           y3="1.46123"
                           yFract="0.29791168"
                           z3="8.41359"
                           zFract="0.34667426"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65313"
                           xFract="0.77990147"
                           y3="3.90183"
                           yFract="0.79549472"
                           z3="8.57433"
                           zFract="0.34616249"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.55057"
                           xFract="0.23806497"
                           y3="3.83642"
                           yFract="0.7821591"
                           z3="10.4913"
                           zFract="0.43709739"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40757"
                           xFract="0.40409354"
                           y3="3.69339"
                           yFract="0.75299853"
                           z3="10.93675"
                           zFract="0.45425983"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.15997"
                           xFract="0.13677695"
                           y3="0.67239"
                           yFract="0.13708508"
                           z3="5.87093"
                           zFract="0.2490333"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57931"
                           xFract="0.13653462"
                           y3="3.14546"
                           yFract="0.64128802"
                           z3="6.02993"
                           zFract="0.24836666"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99083"
                           xFract="0.63533543"
                           y3="0.69099"
                           yFract="0.1408772"
                           z3="6.00533"
                           zFract="0.24733008"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38866"
                           xFract="0.63317337"
                           y3="3.14552"
                           yFract="0.64130025"
                           z3="6.19739"
                           zFract="0.24817387"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41604"
                           xFract="0.27901399"
                           y3="1.4583"
                           yFract="0.29731432"
                           z3="8.24147"
                           zFract="0.34672295"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82152"
                           xFract="0.27787934"
                           y3="3.91603"
                           yFract="0.79838978"
                           z3="8.53286"
                           zFract="0.35182421"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24527"
                           xFract="0.77891938"
                           y3="1.4608"
                           yFract="0.29782402"
                           z3="8.41334"
                           zFract="0.34666411"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65376"
                           xFract="0.780088"
                           y3="3.90109"
                           yFract="0.79534385"
                           z3="8.57447"
                           zFract="0.346168"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.54999"
                           xFract="0.23794314"
                           y3="3.83661"
                           yFract="0.78219784"
                           z3="10.49092"
                           zFract="0.43708224"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40713"
                           xFract="0.40399341"
                           y3="3.69361"
                           yFract="0.75304338"
                           z3="10.9367"
                           zFract="0.4542585"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16007"
                           xFract="0.13677533"
                           y3="0.67258"
                           yFract="0.13712382"
                           z3="5.87091"
                           zFract="0.24903188"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57947"
                           xFract="0.1365558"
                           y3="3.14553"
                           yFract="0.64130229"
                           z3="6.02991"
                           zFract="0.24836527"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99078"
                           xFract="0.63532964"
                           y3="0.69096"
                           yFract="0.14087109"
                           z3="6.00549"
                           zFract="0.24733716"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38878"
                           xFract="0.63319458"
                           y3="3.14552"
                           yFract="0.64130025"
                           z3="6.19745"
                           zFract="0.24817614"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41597"
                           xFract="0.27899857"
                           y3="1.45833"
                           yFract="0.29732044"
                           z3="8.24146"
                           zFract="0.34672266"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82196"
                           xFract="0.27796017"
                           y3="3.9160"
                           yFract="0.79838366"
                           z3="8.53296"
                           zFract="0.3518274"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24523"
                           xFract="0.77893567"
                           y3="1.46057"
                           yFract="0.29777713"
                           z3="8.41324"
                           zFract="0.34666026"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65404"
                           xFract="0.78016898"
                           y3="3.90078"
                           yFract="0.79528065"
                           z3="8.57456"
                           zFract="0.34617161"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.54993"
                           xFract="0.23792848"
                           y3="3.83665"
                           yFract="0.78220599"
                           z3="10.49083"
                           zFract="0.43707846"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40667"
                           xFract="0.40389686"
                           y3="3.69376"
                           yFract="0.75307396"
                           z3="10.9366"
                           zFract="0.45425517"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16027"
                           xFract="0.13677311"
                           y3="0.67295"
                           yFract="0.13719926"
                           z3="5.87086"
                           zFract="0.24902863"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57978"
                           xFract="0.1365974"
                           y3="3.14566"
                           yFract="0.64132879"
                           z3="6.02986"
                           zFract="0.2483621"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99069"
                           xFract="0.63532083"
                           y3="0.69089"
                           yFract="0.14085681"
                           z3="6.0058"
                           zFract="0.24735087"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38901"
                           xFract="0.63323727"
                           y3="3.1455"
                           yFract="0.64129617"
                           z3="6.19758"
                           zFract="0.24818117"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41583"
                           xFract="0.27896976"
                           y3="1.45837"
                           yFract="0.2973286"
                           z3="8.24144"
                           zFract="0.3467221"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82283"
                           xFract="0.27812108"
                           y3="3.91593"
                           yFract="0.79836939"
                           z3="8.53317"
                           zFract="0.35183427"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24515"
                           xFract="0.77896723"
                           y3="1.46012"
                           yFract="0.29768538"
                           z3="8.41305"
                           zFract="0.34665296"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.6546"
                           xFract="0.78033094"
                           y3="3.90016"
                           yFract="0.79515424"
                           z3="8.57475"
                           zFract="0.34617927"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.54982"
                           xFract="0.2379009"
                           y3="3.83673"
                           yFract="0.7822223"
                           z3="10.49066"
                           zFract="0.4370713"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40577"
                           xFract="0.40370525"
                           y3="3.69408"
                           yFract="0.7531392"
                           z3="10.93641"
                           zFract="0.45424886"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.1603"
                           xFract="0.13677232"
                           y3="0.67301"
                           yFract="0.13721149"
                           z3="5.87085"
                           zFract="0.24902803"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57983"
                           xFract="0.13660421"
                           y3="3.14568"
                           yFract="0.64133287"
                           z3="6.02986"
                           zFract="0.24836194"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99067"
                           xFract="0.63531831"
                           y3="0.69088"
                           yFract="0.14085478"
                           z3="6.00586"
                           zFract="0.24735352"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38905"
                           xFract="0.63324435"
                           y3="3.1455"
                           yFract="0.64129617"
                           z3="6.19761"
                           zFract="0.24818236"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.4158"
                           xFract="0.27896344"
                           y3="1.45838"
                           yFract="0.29733063"
                           z3="8.24143"
                           zFract="0.34672173"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82297"
                           xFract="0.27814684"
                           y3="3.91592"
                           yFract="0.79836735"
                           z3="8.5332"
                           zFract="0.35183521"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24513"
                           xFract="0.77897181"
                           y3="1.46004"
                           yFract="0.29766907"
                           z3="8.41301"
                           zFract="0.34665141"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65469"
                           xFract="0.78035802"
                           y3="3.90005"
                           yFract="0.79513182"
                           z3="8.57478"
                           zFract="0.3461805"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.5498"
                           xFract="0.23789534"
                           y3="3.83675"
                           yFract="0.78222638"
                           z3="10.49064"
                           zFract="0.43707046"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40562"
                           xFract="0.40367366"
                           y3="3.69413"
                           yFract="0.7531494"
                           z3="10.93638"
                           zFract="0.45424789"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
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                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16029"
                           xFract="0.1367736"
                           y3="0.67298"
                           yFract="0.13720537"
                           z3="5.87085"
                           zFract="0.2490281"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.5798"
                           xFract="0.13659992"
                           y3="3.14567"
                           yFract="0.64133083"
                           z3="6.02986"
                           zFract="0.24836203"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99068"
                           xFract="0.63532008"
                           y3="0.69088"
                           yFract="0.14085478"
                           z3="6.00583"
                           zFract="0.2473522"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38903"
                           xFract="0.63324081"
                           y3="3.1455"
                           yFract="0.64129617"
                           z3="6.19759"
                           zFract="0.24818155"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41582"
                           xFract="0.27896697"
                           y3="1.45838"
                           yFract="0.29733063"
                           z3="8.24143"
                           zFract="0.34672168"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.8229"
                           xFract="0.27813447"
                           y3="3.91592"
                           yFract="0.79836735"
                           z3="8.53319"
                           zFract="0.35183496"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24514"
                           xFract="0.77896952"
                           y3="1.46008"
                           yFract="0.29767723"
                           z3="8.41303"
                           zFract="0.34665219"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65465"
                           xFract="0.78034486"
                           y3="3.90011"
                           yFract="0.79514405"
                           z3="8.57476"
                           zFract="0.34617965"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.54981"
                           xFract="0.23789812"
                           y3="3.83674"
                           yFract="0.78222434"
                           z3="10.49065"
                           zFract="0.43707088"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.4057"
                           xFract="0.40369085"
                           y3="3.6941"
                           yFract="0.75314328"
                           z3="10.9364"
                           zFract="0.45424859"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16029"
                           xFract="0.13677259"
                           y3="0.67299"
                           yFract="0.13720741"
                           z3="5.87085"
                           zFract="0.24902809"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57982"
                           xFract="0.13660244"
                           y3="3.14568"
                           yFract="0.64133287"
                           z3="6.02986"
                           zFract="0.24836196"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99068"
                           xFract="0.63532008"
                           y3="0.69088"
                           yFract="0.14085478"
                           z3="6.00584"
                           zFract="0.24735263"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38904"
                           xFract="0.63324258"
                           y3="3.1455"
                           yFract="0.64129617"
                           z3="6.1976"
                           zFract="0.24818195"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41581"
                           xFract="0.27896521"
                           y3="1.45838"
                           yFract="0.29733063"
                           z3="8.24143"
                           zFract="0.34672171"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82294"
                           xFract="0.27814154"
                           y3="3.91592"
                           yFract="0.79836735"
                           z3="8.53319"
                           zFract="0.35183485"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24514"
                           xFract="0.77897155"
                           y3="1.46006"
                           yFract="0.29767315"
                           z3="8.41302"
                           zFract="0.34665179"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65467"
                           xFract="0.78035144"
                           y3="3.90008"
                           yFract="0.79513793"
                           z3="8.57477"
                           zFract="0.34618007"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.54981"
                           xFract="0.23789812"
                           y3="3.83674"
                           yFract="0.78222434"
                           z3="10.49064"
                           zFract="0.43707045"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40566"
                           xFract="0.40368175"
                           y3="3.69412"
                           yFract="0.75314736"
                           z3="10.93639"
                           zFract="0.45424823"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
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                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16029"
                           xFract="0.13677259"
                           y3="0.67299"
                           yFract="0.13720741"
                           z3="5.87085"
                           zFract="0.24902809"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57981"
                           xFract="0.13660169"
                           y3="3.14567"
                           yFract="0.64133083"
                           z3="6.02986"
                           zFract="0.248362"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99068"
                           xFract="0.63532008"
                           y3="0.69088"
                           yFract="0.14085478"
                           z3="6.00584"
                           zFract="0.24735263"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38904"
                           xFract="0.63324258"
                           y3="3.1455"
                           yFract="0.64129617"
                           z3="6.1976"
                           zFract="0.24818195"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41581"
                           xFract="0.27896521"
                           y3="1.45838"
                           yFract="0.29733063"
                           z3="8.24143"
                           zFract="0.34672171"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82292"
                           xFract="0.27813801"
                           y3="3.91592"
                           yFract="0.79836735"
                           z3="8.53319"
                           zFract="0.35183491"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24514"
                           xFract="0.77897054"
                           y3="1.46007"
                           yFract="0.29767519"
                           z3="8.41303"
                           zFract="0.3466522"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65466"
                           xFract="0.78034764"
                           y3="3.9001"
                           yFract="0.79514201"
                           z3="8.57476"
                           zFract="0.34617964"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.54981"
                           xFract="0.23789812"
                           y3="3.83674"
                           yFract="0.78222434"
                           z3="10.49065"
                           zFract="0.43707088"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40568"
                           xFract="0.4036863"
                           y3="3.69411"
                           yFract="0.75314532"
                           z3="10.93639"
                           zFract="0.45424819"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                  <formula concise="HOPt16">
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                  <property dictRef="cml:molmass">
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                  </property>
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               <molecule id="calculation.position.66">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
                     <atom elementType="Pt"
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                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
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                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16028"
                           xFract="0.13677793"
                           y3="0.67292"
                           yFract="0.13719314"
                           z3="5.8708"
                           zFract="0.24902607"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.57996"
                           xFract="0.13661703"
                           y3="3.14578"
                           yFract="0.64135326"
                           z3="6.02981"
                           zFract="0.24835928"/>
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                           id="a11"
                           x3="3.99072"
                           xFract="0.6353302"
                           y3="0.69085"
                           yFract="0.14084866"
                           z3="6.00582"
                           zFract="0.24735171"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38896"
                           xFract="0.63322336"
                           y3="3.14555"
                           yFract="0.64130636"
                           z3="6.19761"
                           zFract="0.24818252"/>
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                           id="a13"
                           x3="2.41589"
                           xFract="0.27898951"
                           y3="1.45828"
                           yFract="0.29731025"
                           z3="8.24149"
                           zFract="0.34672424"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.8230"
                           xFract="0.27815418"
                           y3="3.9159"
                           yFract="0.79836327"
                           z3="8.53321"
                           zFract="0.35183559"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24507"
                           xFract="0.7789673"
                           y3="1.45998"
                           yFract="0.29765684"
                           z3="8.41304"
                           zFract="0.34665296"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.6547"
                           xFract="0.78035573"
                           y3="3.90009"
                           yFract="0.79513997"
                           z3="8.57481"
                           zFract="0.3461817"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.54974"
                           xFract="0.23788473"
                           y3="3.83675"
                           yFract="0.78222638"
                           z3="10.4906"
                           zFract="0.43706889"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40555"
                           xFract="0.40365621"
                           y3="3.69418"
                           yFract="0.75315959"
                           z3="10.93645"
                           zFract="0.45425102"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
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               </molecule>
               <molecule id="calculation.position.67">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16027"
                           xFract="0.13679545"
                           y3="0.67273"
                           yFract="0.1371544"
                           z3="5.87063"
                           zFract="0.24901905"/>
                     <atom elementType="Pt"
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                           x3="2.58039"
                           xFract="0.13666157"
                           y3="3.14609"
                           yFract="0.64141646"
                           z3="6.02965"
                           zFract="0.24835078"/>
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                           id="a11"
                           x3="3.99085"
                           xFract="0.63536232"
                           y3="0.69076"
                           yFract="0.14083031"
                           z3="6.00576"
                           zFract="0.24734892"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38873"
                           xFract="0.63316949"
                           y3="3.14568"
                           yFract="0.64133287"
                           z3="6.19764"
                           zFract="0.24818422"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41613"
                           xFract="0.27906037"
                           y3="1.4580"
                           yFract="0.29725316"
                           z3="8.24166"
                           zFract="0.34673136"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82326"
                           xFract="0.27820421"
                           y3="3.91586"
                           yFract="0.79835512"
                           z3="8.53328"
                           zFract="0.35183798"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24488"
                           xFract="0.77896215"
                           y3="1.4597"
                           yFract="0.29759975"
                           z3="8.41307"
                           zFract="0.34665518"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65483"
                           xFract="0.78038176"
                           y3="3.90006"
                           yFract="0.79513386"
                           z3="8.57494"
                           zFract="0.34618701"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.54955"
                           xFract="0.2378481"
                           y3="3.83678"
                           yFract="0.7822325"
                           z3="10.49045"
                           zFract="0.43706288"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40517"
                           xFract="0.40356973"
                           y3="3.69437"
                           yFract="0.75319833"
                           z3="10.93664"
                           zFract="0.45425992"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.33797839"
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                           yFract="0.33797766"
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                           yFract="0.83797868"
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                           zFract="0.04999982"/>
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                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
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                           x3="7.10136"
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                           yFract="0.83797868"
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                           yFract="0.98797735"
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                           yFract="0.48797633"
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                           yFract="0.98797735"
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                           yFract="0.13707897"
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                           y3="0.69057"
                           yFract="0.14079157"
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                           yFract="0.64138792"
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                           z3="8.24201"
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                           xFract="0.27830174"
                           y3="3.91577"
                           yFract="0.79833677"
                           z3="8.53341"
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                           y3="1.45915"
                           yFract="0.29748762"
                           z3="8.41313"
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16023"
                           xFract="0.13683713"
                           y3="0.67225"
                           yFract="0.13705654"
                           z3="5.8702"
                           zFract="0.24900135"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58151"
                           xFract="0.13677934"
                           y3="3.14688"
                           yFract="0.64157752"
                           z3="6.02926"
                           zFract="0.2483298"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99119"
                           xFract="0.6354468"
                           y3="0.69052"
                           yFract="0.14078138"
                           z3="6.00562"
                           zFract="0.24734235"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38814"
                           xFract="0.63303066"
                           y3="3.14602"
                           yFract="0.64140219"
                           z3="6.19772"
                           zFract="0.24818871"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41674"
                           xFract="0.27924031"
                           y3="1.45729"
                           yFract="0.29710841"
                           z3="8.24211"
                           zFract="0.34675024"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82391"
                           xFract="0.2783313"
                           y3="3.91574"
                           yFract="0.79833065"
                           z3="8.53345"
                           zFract="0.35184378"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24439"
                           xFract="0.77894661"
                           y3="1.4590"
                           yFract="0.29745704"
                           z3="8.41315"
                           zFract="0.34666099"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65515"
                           xFract="0.78044442"
                           y3="3.9000"
                           yFract="0.79512162"
                           z3="8.57529"
                           zFract="0.34620135"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.54906"
                           xFract="0.23775335"
                           y3="3.83686"
                           yFract="0.78224881"
                           z3="10.49007"
                           zFract="0.43704767"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.4042"
                           xFract="0.40334748"
                           y3="3.69487"
                           yFract="0.75330026"
                           z3="10.93712"
                           zFract="0.45428241"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16033"
                           xFract="0.13685176"
                           y3="0.67228"
                           yFract="0.13706266"
                           z3="5.8701"
                           zFract="0.24899673"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.5817"
                           xFract="0.1368048"
                           y3="3.14696"
                           yFract="0.64159383"
                           z3="6.02929"
                           zFract="0.24833047"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99125"
                           xFract="0.63546655"
                           y3="0.69043"
                           yFract="0.14076303"
                           z3="6.00547"
                           zFract="0.24733586"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38813"
                           xFract="0.63302585"
                           y3="3.14605"
                           yFract="0.6414083"
                           z3="6.19786"
                           zFract="0.24819472"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41705"
                           xFract="0.27932253"
                           y3="1.45702"
                           yFract="0.29705336"
                           z3="8.2422"
                           zFract="0.34675371"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82414"
                           xFract="0.27838212"
                           y3="3.91564"
                           yFract="0.79831026"
                           z3="8.53335"
                           zFract="0.35183901"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24433"
                           xFract="0.77896038"
                           y3="1.45876"
                           yFract="0.29740811"
                           z3="8.41315"
                           zFract="0.34666151"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65526"
                           xFract="0.78047098"
                           y3="3.89993"
                           yFract="0.79510735"
                           z3="8.5753"
                           zFract="0.34620159"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.54842"
                           xFract="0.23765544"
                           y3="3.83671"
                           yFract="0.78221823"
                           z3="10.49013"
                           zFract="0.43705217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40391"
                           xFract="0.40326879"
                           y3="3.69514"
                           yFract="0.75335531"
                           z3="10.93754"
                           zFract="0.45430087"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16035"
                           xFract="0.13685428"
                           y3="0.67229"
                           yFract="0.1370647"
                           z3="5.87008"
                           zFract="0.2489958"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58172"
                           xFract="0.13680732"
                           y3="3.14697"
                           yFract="0.64159587"
                           z3="6.0293"
                           zFract="0.24833083"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99126"
                           xFract="0.63546933"
                           y3="0.69042"
                           yFract="0.14076099"
                           z3="6.00545"
                           zFract="0.24733499"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38813"
                           xFract="0.63302585"
                           y3="3.14605"
                           yFract="0.6414083"
                           z3="6.19787"
                           zFract="0.24819515"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41709"
                           xFract="0.27933265"
                           y3="1.45699"
                           yFract="0.29704724"
                           z3="8.24221"
                           zFract="0.34675408"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82417"
                           xFract="0.27838844"
                           y3="3.91563"
                           yFract="0.79830823"
                           z3="8.53334"
                           zFract="0.35183852"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24432"
                           xFract="0.77896166"
                           y3="1.45873"
                           yFract="0.29740199"
                           z3="8.41315"
                           zFract="0.34666159"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65527"
                           xFract="0.78047376"
                           y3="3.89992"
                           yFract="0.79510531"
                           z3="8.5753"
                           zFract="0.34620158"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.54835"
                           xFract="0.2376451"
                           y3="3.83669"
                           yFract="0.78221415"
                           z3="10.49014"
                           zFract="0.43705282"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40387"
                           xFract="0.40325867"
                           y3="3.69517"
                           yFract="0.75336143"
                           z3="10.93759"
                           zFract="0.45430309"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16037"
                           xFract="0.13685782"
                           y3="0.67229"
                           yFract="0.1370647"
                           z3="5.87006"
                           zFract="0.24899489"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58176"
                           xFract="0.13681236"
                           y3="3.14699"
                           yFract="0.64159995"
                           z3="6.02931"
                           zFract="0.24833113"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99128"
                           xFract="0.6354749"
                           y3="0.6904"
                           yFract="0.14075692"
                           z3="6.00542"
                           zFract="0.24733367"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38813"
                           xFract="0.63302483"
                           y3="3.14606"
                           yFract="0.64141034"
                           z3="6.19791"
                           zFract="0.24819686"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41716"
                           xFract="0.27935112"
                           y3="1.45693"
                           yFract="0.29703501"
                           z3="8.24223"
                           zFract="0.34675485"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82422"
                           xFract="0.27840032"
                           y3="3.9156"
                           yFract="0.79830211"
                           z3="8.53331"
                           zFract="0.35183714"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24431"
                           xFract="0.77896497"
                           y3="1.45868"
                           yFract="0.2973918"
                           z3="8.41315"
                           zFract="0.34666169"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.6553"
                           xFract="0.78048008"
                           y3="3.89991"
                           yFract="0.79510327"
                           z3="8.57531"
                           zFract="0.34620195"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.54819"
                           xFract="0.23762087"
                           y3="3.83665"
                           yFract="0.78220599"
                           z3="10.49015"
                           zFract="0.43705373"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.4038"
                           xFract="0.4032402"
                           y3="3.69523"
                           yFract="0.75337366"
                           z3="10.93769"
                           zFract="0.45430749"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16057"
                           xFract="0.13687185"
                           y3="0.6725"
                           yFract="0.13710751"
                           z3="5.87006"
                           zFract="0.24899404"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58161"
                           xFract="0.13680615"
                           y3="3.14679"
                           yFract="0.64155917"
                           z3="6.02952"
                           zFract="0.24834089"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99131"
                           xFract="0.6354863"
                           y3="0.69034"
                           yFract="0.14074468"
                           z3="6.00528"
                           zFract="0.24732765"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38832"
                           xFract="0.63306858"
                           y3="3.14596"
                           yFract="0.64138995"
                           z3="6.19807"
                           zFract="0.24820341"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41739"
                           xFract="0.27941108"
                           y3="1.45674"
                           yFract="0.29699628"
                           z3="8.24225"
                           zFract="0.3467554"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82437"
                           xFract="0.27843903"
                           y3="3.91548"
                           yFract="0.79827764"
                           z3="8.53326"
                           zFract="0.35183477"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2444"
                           xFract="0.77900018"
                           y3="1.45849"
                           yFract="0.29735306"
                           z3="8.41317"
                           zFract="0.3466626"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65541"
                           xFract="0.78051679"
                           y3="3.89974"
                           yFract="0.79506861"
                           z3="8.57524"
                           zFract="0.3461989"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.54788"
                           xFract="0.23756709"
                           y3="3.83664"
                           yFract="0.78220395"
                           z3="10.49016"
                           zFract="0.437055"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.4031"
                           xFract="0.40307989"
                           y3="3.69559"
                           yFract="0.75344706"
                           z3="10.93801"
                           zFract="0.45432259"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16096"
                           xFract="0.13689915"
                           y3="0.67291"
                           yFract="0.1371911"
                           z3="5.87007"
                           zFract="0.24899281"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58131"
                           xFract="0.13679273"
                           y3="3.1464"
                           yFract="0.64147966"
                           z3="6.02992"
                           zFract="0.24835952"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99136"
                           xFract="0.63550631"
                           y3="0.69023"
                           yFract="0.14072226"
                           z3="6.0050"
                           zFract="0.24731562"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38869"
                           xFract="0.63315227"
                           y3="3.14578"
                           yFract="0.64135326"
                           z3="6.19838"
                           zFract="0.24821608"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41785"
                           xFract="0.27953099"
                           y3="1.45636"
                           yFract="0.2969188"
                           z3="8.24228"
                           zFract="0.34675606"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82465"
                           xFract="0.27851391"
                           y3="3.91523"
                           yFract="0.79822667"
                           z3="8.53314"
                           zFract="0.35182924"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2446"
                           xFract="0.77907412"
                           y3="1.45811"
                           yFract="0.29727559"
                           z3="8.4132"
                           zFract="0.34666395"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65562"
                           xFract="0.78058641"
                           y3="3.89942"
                           yFract="0.79500337"
                           z3="8.57511"
                           zFract="0.34619323"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.54727"
                           xFract="0.23746026"
                           y3="3.83663"
                           yFract="0.78220192"
                           z3="10.49018"
                           zFract="0.43705749"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40173"
                           xFract="0.40276763"
                           y3="3.69628"
                           yFract="0.75358773"
                           z3="10.93864"
                           zFract="0.45435231"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16109"
                           xFract="0.13690893"
                           y3="0.67304"
                           yFract="0.1372176"
                           z3="5.87007"
                           zFract="0.24899227"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58121"
                           xFract="0.13678825"
                           y3="3.14627"
                           yFract="0.64145316"
                           z3="6.03006"
                           zFract="0.24836602"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99138"
                           xFract="0.63551289"
                           y3="0.6902"
                           yFract="0.14071614"
                           z3="6.00491"
                           zFract="0.24731173"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38881"
                           xFract="0.63317958"
                           y3="3.14572"
                           yFract="0.64134102"
                           z3="6.19848"
                           zFract="0.24822016"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.4180"
                           xFract="0.27956969"
                           y3="1.45624"
                           yFract="0.29689434"
                           z3="8.24229"
                           zFract="0.34675628"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82474"
                           xFract="0.27853795"
                           y3="3.91515"
                           yFract="0.79821036"
                           z3="8.5331"
                           zFract="0.3518274"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24466"
                           xFract="0.77909692"
                           y3="1.45799"
                           yFract="0.29725112"
                           z3="8.41321"
                           zFract="0.34666441"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65569"
                           xFract="0.78060996"
                           y3="3.89931"
                           yFract="0.79498095"
                           z3="8.57506"
                           zFract="0.34619106"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.54707"
                           xFract="0.23742592"
                           y3="3.83662"
                           yFract="0.78219988"
                           z3="10.49019"
                           zFract="0.43705846"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40128"
                           xFract="0.40266472"
                           y3="3.69651"
                           yFract="0.75363462"
                           z3="10.93885"
                           zFract="0.4543622"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16119"
                           xFract="0.13691747"
                           y3="0.67313"
                           yFract="0.13723595"
                           z3="5.87008"
                           zFract="0.2489923"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58115"
                           xFract="0.13678881"
                           y3="3.14616"
                           yFract="0.64143073"
                           z3="6.03017"
                           zFract="0.24837109"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99142"
                           xFract="0.63552098"
                           y3="0.69019"
                           yFract="0.1407141"
                           z3="6.00484"
                           zFract="0.24730862"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38889"
                           xFract="0.63320184"
                           y3="3.14564"
                           yFract="0.64132471"
                           z3="6.19857"
                           zFract="0.24822396"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41815"
                           xFract="0.27961043"
                           y3="1.4561"
                           yFract="0.29686579"
                           z3="8.2423"
                           zFract="0.34675653"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82483"
                           xFract="0.27856402"
                           y3="3.91505"
                           yFract="0.79818998"
                           z3="8.53312"
                           zFract="0.35182818"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24475"
                           xFract="0.77912502"
                           y3="1.45787"
                           yFract="0.29722666"
                           z3="8.41324"
                           zFract="0.34666565"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65578"
                           xFract="0.78063806"
                           y3="3.89919"
                           yFract="0.79495648"
                           z3="8.57503"
                           zFract="0.34618971"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.54672"
                           xFract="0.23735694"
                           y3="3.83669"
                           yFract="0.78221415"
                           z3="10.49005"
                           zFract="0.43705324"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40096"
                           xFract="0.4025858"
                           y3="3.69673"
                           yFract="0.75367948"
                           z3="10.93915"
                           zFract="0.45437564"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16148"
                           xFract="0.1369403"
                           y3="0.67341"
                           yFract="0.13729304"
                           z3="5.8701"
                           zFract="0.24899197"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58096"
                           xFract="0.13678976"
                           y3="3.14582"
                           yFract="0.64136141"
                           z3="6.0305"
                           zFract="0.24838633"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99153"
                           xFract="0.63554245"
                           y3="0.69017"
                           yFract="0.14071002"
                           z3="6.00462"
                           zFract="0.24729888"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38915"
                           xFract="0.63327116"
                           y3="3.14541"
                           yFract="0.64127782"
                           z3="6.19884"
                           zFract="0.24823526"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41861"
                           xFract="0.27973339"
                           y3="1.45569"
                           yFract="0.2967822"
                           z3="8.24235"
                           zFract="0.34675809"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.8251"
                           xFract="0.2786412"
                           y3="3.91476"
                           yFract="0.79813085"
                           z3="8.53316"
                           zFract="0.35182963"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24501"
                           xFract="0.77920855"
                           y3="1.4575"
                           yFract="0.29715122"
                           z3="8.41332"
                           zFract="0.34666897"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65604"
                           xFract="0.78071956"
                           y3="3.89884"
                           yFract="0.79488513"
                           z3="8.57495"
                           zFract="0.34618611"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.54565"
                           xFract="0.23714747"
                           y3="3.83689"
                           yFract="0.78225492"
                           z3="10.48963"
                           zFract="0.43703765"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.40001"
                           xFract="0.40235185"
                           y3="3.69738"
                           yFract="0.753812"
                           z3="10.94003"
                           zFract="0.4544151"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16151"
                           xFract="0.13695068"
                           y3="0.67336"
                           yFract="0.13728285"
                           z3="5.87011"
                           zFract="0.2489924"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58102"
                           xFract="0.13680544"
                           y3="3.14577"
                           yFract="0.64135122"
                           z3="6.03052"
                           zFract="0.24838711"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99162"
                           xFract="0.63555633"
                           y3="0.69019"
                           yFract="0.1407141"
                           z3="6.00457"
                           zFract="0.24729645"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38916"
                           xFract="0.63328004"
                           y3="3.14534"
                           yFract="0.64126355"
                           z3="6.19888"
                           zFract="0.24823707"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41879"
                           xFract="0.2797845"
                           y3="1.4555"
                           yFract="0.29674347"
                           z3="8.2424"
                           zFract="0.34676006"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82521"
                           xFract="0.27867486"
                           y3="3.91462"
                           yFract="0.79810231"
                           z3="8.53321"
                           zFract="0.35183171"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24516"
                           xFract="0.77924624"
                           y3="1.45739"
                           yFract="0.2971288"
                           z3="8.41336"
                           zFract="0.34667047"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65612"
                           xFract="0.78074488"
                           y3="3.89873"
                           yFract="0.7948627"
                           z3="8.57495"
                           zFract="0.34618607"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.54531"
                           xFract="0.2370833"
                           y3="3.83693"
                           yFract="0.78226308"
                           z3="10.48954"
                           zFract="0.43703461"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.39949"
                           xFract="0.40222945"
                           y3="3.69768"
                           yFract="0.75387316"
                           z3="10.94031"
                           zFract="0.45442808"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16161"
                           xFract="0.13698055"
                           y3="0.67324"
                           yFract="0.13725838"
                           z3="5.87014"
                           zFract="0.24899361"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58121"
                           xFract="0.13685325"
                           y3="3.14563"
                           yFract="0.64132267"
                           z3="6.03059"
                           zFract="0.24838984"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99189"
                           xFract="0.63559797"
                           y3="0.69025"
                           yFract="0.14072633"
                           z3="6.00442"
                           zFract="0.24728918"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38919"
                           xFract="0.63330464"
                           y3="3.14515"
                           yFract="0.64122481"
                           z3="6.1990"
                           zFract="0.24824245"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.41935"
                           xFract="0.27993834"
                           y3="1.45496"
                           yFract="0.29663337"
                           z3="8.24253"
                           zFract="0.34676502"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82554"
                           xFract="0.27877585"
                           y3="3.9142"
                           yFract="0.79801668"
                           z3="8.53337"
                           zFract="0.35183838"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24561"
                           xFract="0.77936032"
                           y3="1.45705"
                           yFract="0.29705948"
                           z3="8.41349"
                           zFract="0.34667541"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65636"
                           xFract="0.78081879"
                           y3="3.89842"
                           yFract="0.7947995"
                           z3="8.57496"
                           zFract="0.34618634"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.54428"
                           xFract="0.23688598"
                           y3="3.83708"
                           yFract="0.78229366"
                           z3="10.48929"
                           zFract="0.43702632"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.39795"
                           xFract="0.40186682"
                           y3="3.69857"
                           yFract="0.75405461"
                           z3="10.94113"
                           zFract="0.45446614"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a17" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16182"
                           xFract="0.13704205"
                           y3="0.6730"
                           yFract="0.13720945"
                           z3="5.87021"
                           zFract="0.24899644"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58157"
                           xFract="0.13694634"
                           y3="3.14534"
                           yFract="0.64126355"
                           z3="6.03073"
                           zFract="0.24839537"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99244"
                           xFract="0.63568403"
                           y3="0.69036"
                           yFract="0.14074876"
                           z3="6.00412"
                           zFract="0.24727463"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38925"
                           xFract="0.63335587"
                           y3="3.14475"
                           yFract="0.64114326"
                           z3="6.19924"
                           zFract="0.24825325"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42045"
                           xFract="0.28024452"
                           y3="1.45386"
                           yFract="0.29640911"
                           z3="8.2428"
                           zFract="0.34677543"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82621"
                           xFract="0.27897961"
                           y3="3.91336"
                           yFract="0.79784542"
                           z3="8.53368"
                           zFract="0.35185126"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24651"
                           xFract="0.77958849"
                           y3="1.45637"
                           yFract="0.29692084"
                           z3="8.41374"
                           zFract="0.34668485"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65683"
                           xFract="0.78096484"
                           y3="3.8978"
                           yFract="0.79467309"
                           z3="8.57498"
                           zFract="0.34618691"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.54224"
                           xFract="0.23649691"
                           y3="3.83736"
                           yFract="0.78235075"
                           z3="10.48877"
                           zFract="0.43700885"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.39486"
                           xFract="0.40114081"
                           y3="3.70034"
                           yFract="0.75441547"
                           z3="10.94279"
                           zFract="0.45454316"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16222"
                           xFract="0.13716151"
                           y3="0.67252"
                           yFract="0.13711159"
                           z3="5.87034"
                           zFract="0.24900173"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.5823"
                           xFract="0.13713429"
                           y3="3.14476"
                           yFract="0.6411453"
                           z3="6.03101"
                           zFract="0.2484064"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99355"
                           xFract="0.63585792"
                           y3="0.69058"
                           yFract="0.14079361"
                           z3="6.00353"
                           zFract="0.24724592"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38937"
                           xFract="0.6334563"
                           y3="3.14397"
                           yFract="0.64098424"
                           z3="6.19972"
                           zFract="0.24827482"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42267"
                           xFract="0.28085938"
                           y3="1.45167"
                           yFract="0.29596262"
                           z3="8.24334"
                           zFract="0.3467962"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82753"
                           xFract="0.27938358"
                           y3="3.91168"
                           yFract="0.79750291"
                           z3="8.5343"
                           zFract="0.35187708"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24831"
                           xFract="0.78004481"
                           y3="1.45501"
                           yFract="0.29664357"
                           z3="8.41424"
                           zFract="0.34670373"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65778"
                           xFract="0.78125973"
                           y3="3.89655"
                           yFract="0.79441825"
                           z3="8.57502"
                           zFract="0.34618804"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.53815"
                           xFract="0.23571598"
                           y3="3.83793"
                           yFract="0.78246696"
                           z3="10.48774"
                           zFract="0.43697437"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.38869"
                           xFract="0.39968852"
                           y3="3.7039"
                           yFract="0.75514128"
                           z3="10.94609"
                           zFract="0.45469628"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
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                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16304"
                           xFract="0.13740396"
                           y3="0.67156"
                           yFract="0.13691587"
                           z3="5.87061"
                           zFract="0.24901267"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58375"
                           xFract="0.13750945"
                           y3="3.14359"
                           yFract="0.64090676"
                           z3="6.03156"
                           zFract="0.24842808"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99575"
                           xFract="0.63620114"
                           y3="0.69103"
                           yFract="0.14088536"
                           z3="6.00235"
                           zFract="0.24718856"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38961"
                           xFract="0.63365817"
                           y3="3.1424"
                           yFract="0.64066415"
                           z3="6.20068"
                           zFract="0.24831797"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.4271"
                           xFract="0.28208634"
                           y3="1.4473"
                           yFract="0.29507167"
                           z3="8.24442"
                           zFract="0.34683775"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83018"
                           xFract="0.28019227"
                           y3="3.90833"
                           yFract="0.79681992"
                           z3="8.53554"
                           zFract="0.35192866"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25192"
                           xFract="0.78095924"
                           y3="1.45229"
                           yFract="0.29608902"
                           z3="8.41524"
                           zFract="0.34674148"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65969"
                           xFract="0.78185026"
                           y3="3.89406"
                           yFract="0.79391059"
                           z3="8.5751"
                           zFract="0.34619025"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.52998"
                           xFract="0.23415589"
                           y3="3.83907"
                           yFract="0.78269938"
                           z3="10.48569"
                           zFract="0.4369058"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.37635"
                           xFract="0.39678596"
                           y3="3.7110"
                           yFract="0.75658881"
                           z3="10.9527"
                           zFract="0.45500298"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                  <formula concise="HOPt16">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16244"
                           xFract="0.13722579"
                           y3="0.67227"
                           yFract="0.13706062"
                           z3="5.87041"
                           zFract="0.24900454"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58268"
                           xFract="0.13723295"
                           y3="3.14445"
                           yFract="0.6410821"
                           z3="6.03115"
                           zFract="0.24841191"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99412"
                           xFract="0.6359465"
                           y3="0.6907"
                           yFract="0.14081808"
                           z3="6.00322"
                           zFract="0.24723087"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38943"
                           xFract="0.63350854"
                           y3="3.14356"
                           yFract="0.64090065"
                           z3="6.19997"
                           zFract="0.24828607"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42383"
                           xFract="0.28118023"
                           y3="1.45053"
                           yFract="0.2957302"
                           z3="8.24362"
                           zFract="0.34680696"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82822"
                           xFract="0.27959493"
                           y3="3.9108"
                           yFract="0.7973235"
                           z3="8.53462"
                           zFract="0.3518904"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24926"
                           xFract="0.78028486"
                           y3="1.4543"
                           yFract="0.29649881"
                           z3="8.4145"
                           zFract="0.34671352"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65828"
                           xFract="0.78141413"
                           y3="3.8959"
                           yFract="0.79428573"
                           z3="8.57504"
                           zFract="0.34618857"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.53601"
                           xFract="0.2353072"
                           y3="3.83823"
                           yFract="0.78252812"
                           z3="10.4872"
                           zFract="0.43695627"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.38545"
                           xFract="0.39892684"
                           y3="3.70576"
                           yFract="0.75552049"
                           z3="10.94782"
                           zFract="0.45477658"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16235"
                           xFract="0.13719972"
                           y3="0.67237"
                           yFract="0.13708101"
                           z3="5.87038"
                           zFract="0.24900334"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58252"
                           xFract="0.13719147"
                           y3="3.14458"
                           yFract="0.6411086"
                           z3="6.03109"
                           zFract="0.24840955"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99389"
                           xFract="0.63591091"
                           y3="0.69065"
                           yFract="0.14080788"
                           z3="6.00335"
                           zFract="0.24723716"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38941"
                           xFract="0.63348774"
                           y3="3.14373"
                           yFract="0.64093531"
                           z3="6.19987"
                           zFract="0.24828155"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42336"
                           xFract="0.28104941"
                           y3="1.4510"
                           yFract="0.29582602"
                           z3="8.24351"
                           zFract="0.34680274"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82794"
                           xFract="0.27950785"
                           y3="3.91117"
                           yFract="0.79739893"
                           z3="8.53449"
                           zFract="0.35188496"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24887"
                           xFract="0.78018647"
                           y3="1.45459"
                           yFract="0.29655794"
                           z3="8.41439"
                           zFract="0.34670937"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65808"
                           xFract="0.78135136"
                           y3="3.89617"
                           yFract="0.79434077"
                           z3="8.57503"
                           zFract="0.34618826"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.53689"
                           xFract="0.23547495"
                           y3="3.83811"
                           yFract="0.78250365"
                           z3="10.48742"
                           zFract="0.43696362"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.38678"
                           xFract="0.39923915"
                           y3="3.7050"
                           yFract="0.75536554"
                           z3="10.94711"
                           zFract="0.45474362"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.85">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
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                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16229"
                           xFract="0.13718099"
                           y3="0.67245"
                           yFract="0.13709732"
                           z3="5.87036"
                           zFract="0.24900251"/>
                     <atom elementType="Pt"
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                           x3="2.58241"
                           xFract="0.13716288"
                           y3="3.14467"
                           yFract="0.64112695"
                           z3="6.03105"
                           zFract="0.24840798"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99372"
                           xFract="0.63588391"
                           y3="0.69062"
                           yFract="0.14080177"
                           z3="6.00344"
                           zFract="0.24724153"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38939"
                           xFract="0.63347202"
                           y3="3.14385"
                           yFract="0.64095977"
                           z3="6.19979"
                           zFract="0.24827797"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42301"
                           xFract="0.280953"
                           y3="1.45134"
                           yFract="0.29589534"
                           z3="8.24342"
                           zFract="0.34679926"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82773"
                           xFract="0.27944432"
                           y3="3.91143"
                           yFract="0.79745194"
                           z3="8.5344"
                           zFract="0.35188124"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24859"
                           xFract="0.78011564"
                           y3="1.4548"
                           yFract="0.29660075"
                           z3="8.41431"
                           zFract="0.34670633"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65793"
                           xFract="0.78130554"
                           y3="3.89636"
                           yFract="0.79437951"
                           z3="8.57502"
                           zFract="0.34618793"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.53752"
                           xFract="0.23559547"
                           y3="3.83802"
                           yFract="0.78248531"
                           z3="10.48758"
                           zFract="0.43696899"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.38774"
                           xFract="0.39946472"
                           y3="3.70445"
                           yFract="0.75525341"
                           z3="10.9466"
                           zFract="0.45471993"/>
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                     <bond atomRefs2="a2 a6" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16226"
                           xFract="0.13717264"
                           y3="0.67248"
                           yFract="0.13710343"
                           z3="5.87035"
                           zFract="0.24900211"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58235"
                           xFract="0.13714821"
                           y3="3.14471"
                           yFract="0.64113511"
                           z3="6.03103"
                           zFract="0.24840721"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99363"
                           xFract="0.63587003"
                           y3="0.6906"
                           yFract="0.14079769"
                           z3="6.00348"
                           zFract="0.24724353"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38938"
                           xFract="0.63346416"
                           y3="3.14391"
                           yFract="0.64097201"
                           z3="6.19976"
                           zFract="0.24827661"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42284"
                           xFract="0.2809067"
                           y3="1.4515"
                           yFract="0.29592796"
                           z3="8.24338"
                           zFract="0.34679774"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82763"
                           xFract="0.27941446"
                           y3="3.91155"
                           yFract="0.79747641"
                           z3="8.53435"
                           zFract="0.35187917"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24845"
                           xFract="0.78007972"
                           y3="1.45491"
                           yFract="0.29662318"
                           z3="8.41428"
                           zFract="0.34670524"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65786"
                           xFract="0.78128301"
                           y3="3.89646"
                           yFract="0.7943999"
                           z3="8.57502"
                           zFract="0.34618796"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.53784"
                           xFract="0.23565712"
                           y3="3.83797"
                           yFract="0.78247511"
                           z3="10.48766"
                           zFract="0.43697167"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.38821"
                           xFract="0.39957624"
                           y3="3.70417"
                           yFract="0.75519632"
                           z3="10.94635"
                           zFract="0.45470834"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16235"
                           xFract="0.13720582"
                           y3="0.67231"
                           yFract="0.13706877"
                           z3="5.87038"
                           zFract="0.24900343"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58246"
                           xFract="0.13717375"
                           y3="3.14465"
                           yFract="0.64112287"
                           z3="6.03103"
                           zFract="0.24840701"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99377"
                           xFract="0.63590189"
                           y3="0.69053"
                           yFract="0.14078342"
                           z3="6.00349"
                           zFract="0.2472437"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.3894"
                           xFract="0.6334677"
                           y3="3.14391"
                           yFract="0.64097201"
                           z3="6.19978"
                           zFract="0.24827742"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42312"
                           xFract="0.28098159"
                           y3="1.45125"
                           yFract="0.29587699"
                           z3="8.2434"
                           zFract="0.34679824"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82784"
                           xFract="0.27947799"
                           y3="3.91129"
                           yFract="0.7974234"
                           z3="8.53429"
                           zFract="0.35187642"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24875"
                           xFract="0.7801551"
                           y3="1.45469"
                           yFract="0.29657833"
                           z3="8.41436"
                           zFract="0.34670824"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65805"
                           xFract="0.78133793"
                           y3="3.89625"
                           yFract="0.79435708"
                           z3="8.57502"
                           zFract="0.34618778"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.53714"
                           xFract="0.23551712"
                           y3="3.83813"
                           yFract="0.78250773"
                           z3="10.48769"
                           zFract="0.43697457"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.38734"
                           xFract="0.3993676"
                           y3="3.70471"
                           yFract="0.75530642"
                           z3="10.94681"
                           zFract="0.45472965"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.88">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16264"
                           xFract="0.13730888"
                           y3="0.6718"
                           yFract="0.1369648"
                           z3="5.87048"
                           zFract="0.24900775"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58279"
                           xFract="0.13725138"
                           y3="3.14446"
                           yFract="0.64108414"
                           z3="6.03102"
                           zFract="0.248406"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99418"
                           xFract="0.63599366"
                           y3="0.69034"
                           yFract="0.14074468"
                           z3="6.0035"
                           zFract="0.24724334"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38948"
                           xFract="0.63348184"
                           y3="3.14391"
                           yFract="0.64097201"
                           z3="6.19987"
                           zFract="0.24828109"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42397"
                           xFract="0.28120904"
                           y3="1.45049"
                           yFract="0.29572204"
                           z3="8.24343"
                           zFract="0.34679846"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82846"
                           xFract="0.27966681"
                           y3="3.91051"
                           yFract="0.79726437"
                           z3="8.53413"
                           zFract="0.35186908"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.24963"
                           xFract="0.78037668"
                           y3="1.45404"
                           yFract="0.29644581"
                           z3="8.4146"
                           zFract="0.34671725"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65861"
                           xFract="0.78149989"
                           y3="3.89563"
                           yFract="0.79423068"
                           z3="8.57501"
                           zFract="0.34618682"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.53504"
                           xFract="0.23509713"
                           y3="3.83861"
                           yFract="0.78260559"
                           z3="10.48778"
                           zFract="0.43698326"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.38471"
                           xFract="0.39873814"
                           y3="3.70633"
                           yFract="0.7556367"
                           z3="10.9482"
                           zFract="0.45479404"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.89">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16321"
                           xFract="0.13751323"
                           y3="0.67078"
                           yFract="0.13675684"
                           z3="5.87068"
                           zFract="0.24901643"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58344"
                           xFract="0.13740489"
                           y3="3.14408"
                           yFract="0.64100666"
                           z3="6.0310"
                           zFract="0.248404"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99501"
                           xFract="0.63618"
                           y3="0.68995"
                           yFract="0.14066517"
                           z3="6.00351"
                           zFract="0.24724217"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38963"
                           xFract="0.63350836"
                           y3="3.14391"
                           yFract="0.64097201"
                           z3="6.20004"
                           zFract="0.24828802"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42566"
                           xFract="0.28166318"
                           y3="1.44896"
                           yFract="0.29541011"
                           z3="8.24351"
                           zFract="0.34679978"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82969"
                           xFract="0.28004268"
                           y3="3.90895"
                           yFract="0.79694633"
                           z3="8.53381"
                           zFract="0.35185442"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2514"
                           xFract="0.78082161"
                           y3="1.45274"
                           yFract="0.29618077"
                           z3="8.41509"
                           zFract="0.3467357"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65975"
                           xFract="0.78182837"
                           y3="3.89438"
                           yFract="0.79397583"
                           z3="8.5750"
                           zFract="0.34618529"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.53083"
                           xFract="0.23425538"
                           y3="3.83957"
                           yFract="0.78280132"
                           z3="10.48796"
                           zFract="0.43700066"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.37946"
                           xFract="0.39747997"
                           y3="3.70958"
                           yFract="0.7562993"
                           z3="10.95098"
                           zFract="0.45492279"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16435"
                           xFract="0.13792194"
                           y3="0.66874"
                           yFract="0.13634093"
                           z3="5.87107"
                           zFract="0.24903335"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58474"
                           xFract="0.13771087"
                           y3="3.14333"
                           yFract="0.64085376"
                           z3="6.03097"
                           zFract="0.24840043"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99667"
                           xFract="0.63655369"
                           y3="0.68916"
                           yFract="0.14050411"
                           z3="6.00355"
                           zFract="0.24724072"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38993"
                           xFract="0.63356139"
                           y3="3.14391"
                           yFract="0.64097201"
                           z3="6.20038"
                           zFract="0.24830189"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42905"
                           xFract="0.28257324"
                           y3="1.4459"
                           yFract="0.29478624"
                           z3="8.24367"
                           zFract="0.34680241"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83216"
                           xFract="0.2807972"
                           y3="3.90582"
                           yFract="0.79630819"
                           z3="8.53316"
                           zFract="0.35182466"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25494"
                           xFract="0.78171248"
                           y3="1.45013"
                           yFract="0.29564865"
                           z3="8.41606"
                           zFract="0.34677216"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66201"
                           xFract="0.78248179"
                           y3="3.89188"
                           yFract="0.79346614"
                           z3="8.57497"
                           zFract="0.34618185"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.52243"
                           xFract="0.23257643"
                           y3="3.84148"
                           yFract="0.78319072"
                           z3="10.48831"
                           zFract="0.437035"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.36895"
                           xFract="0.39496389"
                           y3="3.71606"
                           yFract="0.75762043"
                           z3="10.95654"
                           zFract="0.45518034"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.91">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16331"
                           xFract="0.13754919"
                           y3="0.6706"
                           yFract="0.13672014"
                           z3="5.87071"
                           zFract="0.24901773"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58356"
                           xFract="0.13743219"
                           y3="3.14402"
                           yFract="0.64099443"
                           z3="6.0310"
                           zFract="0.24840378"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99516"
                           xFract="0.63621363"
                           y3="0.68988"
                           yFract="0.1406509"
                           z3="6.00352"
                           zFract="0.24724231"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38966"
                           xFract="0.63351366"
                           y3="3.14391"
                           yFract="0.64097201"
                           z3="6.20007"
                           zFract="0.24828924"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42597"
                           xFract="0.28174642"
                           y3="1.44868"
                           yFract="0.29535302"
                           z3="8.24352"
                           zFract="0.34679982"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82991"
                           xFract="0.28011001"
                           y3="3.90867"
                           yFract="0.79688924"
                           z3="8.53375"
                           zFract="0.35185168"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25172"
                           xFract="0.78090255"
                           y3="1.4525"
                           yFract="0.29613184"
                           z3="8.41518"
                           zFract="0.3467391"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.65995"
                           xFract="0.78188709"
                           y3="3.89415"
                           yFract="0.79392894"
                           z3="8.57499"
                           zFract="0.34618468"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.53008"
                           xFract="0.23410553"
                           y3="3.83974"
                           yFract="0.78283597"
                           z3="10.48799"
                           zFract="0.43700367"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.37851"
                           xFract="0.39725312"
                           y3="3.71016"
                           yFract="0.75641755"
                           z3="10.95148"
                           zFract="0.45494597"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.92">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16348"
                           xFract="0.13759143"
                           y3="0.67048"
                           yFract="0.13669568"
                           z3="5.87067"
                           zFract="0.24901574"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58343"
                           xFract="0.13741734"
                           y3="3.14394"
                           yFract="0.64097812"
                           z3="6.03079"
                           zFract="0.24839519"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99517"
                           xFract="0.63625195"
                           y3="0.68952"
                           yFract="0.1405775"
                           z3="6.00384"
                           zFract="0.24725663"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38978"
                           xFract="0.63352472"
                           y3="3.14401"
                           yFract="0.64099239"
                           z3="6.20001"
                           zFract="0.24828618"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.4261"
                           xFract="0.28176229"
                           y3="1.44875"
                           yFract="0.2953673"
                           z3="8.24338"
                           zFract="0.34679334"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.82995"
                           xFract="0.28013637"
                           y3="3.90848"
                           yFract="0.7968505"
                           z3="8.53398"
                           zFract="0.35186178"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.2520"
                           xFract="0.78095814"
                           y3="1.45244"
                           yFract="0.2961196"
                           z3="8.41512"
                           zFract="0.34673586"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66031"
                           xFract="0.78197815"
                           y3="3.89388"
                           yFract="0.79387389"
                           z3="8.57493"
                           zFract="0.34618156"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.52933"
                           xFract="0.23394552"
                           y3="3.84001"
                           yFract="0.78289102"
                           z3="10.48817"
                           zFract="0.437013"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.37807"
                           xFract="0.39713268"
                           y3="3.71058"
                           yFract="0.75650318"
                           z3="10.95162"
                           zFract="0.45495252"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.93">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16374"
                           xFract="0.13765567"
                           y3="0.6703"
                           yFract="0.13665898"
                           z3="5.87061"
                           zFract="0.24901275"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58324"
                           xFract="0.13739593"
                           y3="3.14382"
                           yFract="0.64095366"
                           z3="6.03047"
                           zFract="0.24838208"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99519"
                           xFract="0.63631135"
                           y3="0.68897"
                           yFract="0.14046537"
                           z3="6.00434"
                           zFract="0.24727898"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.38998"
                           xFract="0.63354382"
                           y3="3.14417"
                           yFract="0.64102501"
                           z3="6.19993"
                           zFract="0.24828196"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42632"
                           xFract="0.28179205"
                           y3="1.44884"
                           yFract="0.29538564"
                           z3="8.24316"
                           zFract="0.34678313"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83002"
                           xFract="0.28017921"
                           y3="3.90818"
                           yFract="0.79678934"
                           z3="8.53435"
                           zFract="0.35187801"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25244"
                           xFract="0.7810471"
                           y3="1.45233"
                           yFract="0.29609718"
                           z3="8.41504"
                           zFract="0.34673142"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66088"
                           xFract="0.7821236"
                           y3="3.89344"
                           yFract="0.79378419"
                           z3="8.57484"
                           zFract="0.34617684"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.52815"
                           xFract="0.23369426"
                           y3="3.84043"
                           yFract="0.78297665"
                           z3="10.48844"
                           zFract="0.43702711"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.37738"
                           xFract="0.39694266"
                           y3="3.71125"
                           yFract="0.75663978"
                           z3="10.95185"
                           zFract="0.45496323"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16426"
                           xFract="0.13778315"
                           y3="0.66995"
                           yFract="0.13658762"
                           z3="5.87049"
                           zFract="0.24900673"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58286"
                           xFract="0.13735211"
                           y3="3.14359"
                           yFract="0.64090676"
                           z3="6.02982"
                           zFract="0.24835541"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99522"
                           xFract="0.63642836"
                           y3="0.68787"
                           yFract="0.14024111"
                           z3="6.00535"
                           zFract="0.24732412"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39037"
                           xFract="0.63358027"
                           y3="3.14449"
                           yFract="0.64109025"
                           z3="6.19976"
                           zFract="0.24827311"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42674"
                           xFract="0.28184598"
                           y3="1.44904"
                           yFract="0.29542642"
                           z3="8.24271"
                           zFract="0.34676232"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83015"
                           xFract="0.28026211"
                           y3="3.90759"
                           yFract="0.79666905"
                           z3="8.53508"
                           zFract="0.35191004"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25332"
                           xFract="0.781224"
                           y3="1.45212"
                           yFract="0.29605436"
                           z3="8.41488"
                           zFract="0.34672252"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66202"
                           xFract="0.7824145"
                           y3="3.89256"
                           yFract="0.79360478"
                           z3="8.57465"
                           zFract="0.34616699"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.5258"
                           xFract="0.23319351"
                           y3="3.84127"
                           yFract="0.78314791"
                           z3="10.48899"
                           zFract="0.43705574"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.37599"
                           xFract="0.39656186"
                           y3="3.71258"
                           yFract="0.75691093"
                           z3="10.9523"
                           zFract="0.45498427"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16388"
                           xFract="0.13768956"
                           y3="0.67021"
                           yFract="0.13664063"
                           z3="5.87058"
                           zFract="0.24901122"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58314"
                           xFract="0.13738435"
                           y3="3.14376"
                           yFract="0.64094142"
                           z3="6.03029"
                           zFract="0.24837467"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.9952"
                           xFract="0.63634358"
                           y3="0.68867"
                           yFract="0.14040421"
                           z3="6.00462"
                           zFract="0.24729148"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39009"
                           xFract="0.63355413"
                           y3="3.14426"
                           yFract="0.64104336"
                           z3="6.19988"
                           zFract="0.24827938"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42643"
                           xFract="0.2818054"
                           y3="1.4489"
                           yFract="0.29539788"
                           z3="8.24304"
                           zFract="0.34677758"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83005"
                           xFract="0.28020077"
                           y3="3.90802"
                           yFract="0.79675672"
                           z3="8.53454"
                           zFract="0.35188636"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25268"
                           xFract="0.78109562"
                           y3="1.45227"
                           yFract="0.29608494"
                           z3="8.4150"
                           zFract="0.34672916"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66119"
                           xFract="0.78220278"
                           y3="3.8932"
                           yFract="0.79373526"
                           z3="8.57479"
                           zFract="0.34617424"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.52751"
                           xFract="0.23355878"
                           y3="3.84065"
                           yFract="0.7830215"
                           z3="10.48859"
                           zFract="0.43703493"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.3770"
                           xFract="0.39683892"
                           y3="3.71161"
                           yFract="0.75671317"
                           z3="10.95197"
                           zFract="0.45496886"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16404"
                           xFract="0.13772902"
                           y3="0.6701"
                           yFract="0.13661821"
                           z3="5.87051"
                           zFract="0.24900795"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58301"
                           xFract="0.13737355"
                           y3="3.14364"
                           yFract="0.64091696"
                           z3="6.02998"
                           zFract="0.24836183"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99513"
                           xFract="0.63636472"
                           y3="0.68834"
                           yFract="0.14033693"
                           z3="6.0050"
                           zFract="0.24730855"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39015"
                           xFract="0.63356067"
                           y3="3.1443"
                           yFract="0.64105152"
                           z3="6.19984"
                           zFract="0.24827743"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42652"
                           xFract="0.28180608"
                           y3="1.44905"
                           yFract="0.29542846"
                           z3="8.24285"
                           zFract="0.34676892"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83006"
                           xFract="0.28021878"
                           y3="3.90786"
                           yFract="0.7967241"
                           z3="8.53495"
                           zFract="0.35190426"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25298"
                           xFract="0.78114866"
                           y3="1.45227"
                           yFract="0.29608494"
                           z3="8.4149"
                           zFract="0.34672405"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66158"
                           xFract="0.78230117"
                           y3="3.89291"
                           yFract="0.79367613"
                           z3="8.57476"
                           zFract="0.34617236"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.52729"
                           xFract="0.23350465"
                           y3="3.8408"
                           yFract="0.78305208"
                           z3="10.48879"
                           zFract="0.43704391"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.37626"
                           xFract="0.39665631"
                           y3="3.71212"
                           yFract="0.75681715"
                           z3="10.95183"
                           zFract="0.454964"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16408"
                           xFract="0.13773812"
                           y3="0.67008"
                           yFract="0.13661413"
                           z3="5.8705"
                           zFract="0.24900744"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58298"
                           xFract="0.1373713"
                           y3="3.14361"
                           yFract="0.64091084"
                           z3="6.02991"
                           zFract="0.24835894"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99512"
                           xFract="0.63637006"
                           y3="0.68827"
                           yFract="0.14032266"
                           z3="6.00508"
                           zFract="0.24731214"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39017"
                           xFract="0.6335632"
                           y3="3.14431"
                           yFract="0.64105356"
                           z3="6.19983"
                           zFract="0.24827693"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42654"
                           xFract="0.28180555"
                           y3="1.44909"
                           yFract="0.29543661"
                           z3="8.24281"
                           zFract="0.34676708"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83006"
                           xFract="0.28022285"
                           y3="3.90782"
                           yFract="0.79671594"
                           z3="8.53503"
                           zFract="0.35190777"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25305"
                           xFract="0.78116103"
                           y3="1.45227"
                           yFract="0.29608494"
                           z3="8.41488"
                           zFract="0.34672301"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66166"
                           xFract="0.78232141"
                           y3="3.89285"
                           yFract="0.7936639"
                           z3="8.57476"
                           zFract="0.34617224"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.52724"
                           xFract="0.23349175"
                           y3="3.84084"
                           yFract="0.78306024"
                           z3="10.48884"
                           zFract="0.43704613"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.37609"
                           xFract="0.39661508"
                           y3="3.71223"
                           yFract="0.75683958"
                           z3="10.9518"
                           zFract="0.45496299"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.98">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16406"
                           xFract="0.13773357"
                           y3="0.67009"
                           yFract="0.13661617"
                           z3="5.8705"
                           zFract="0.24900748"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58299"
                           xFract="0.13737205"
                           y3="3.14362"
                           yFract="0.64091288"
                           z3="6.02994"
                           zFract="0.24836019"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99512"
                           xFract="0.63636701"
                           y3="0.6883"
                           yFract="0.14032877"
                           z3="6.00505"
                           zFract="0.2473108"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39016"
                           xFract="0.63356244"
                           y3="3.1443"
                           yFract="0.64105152"
                           z3="6.19983"
                           zFract="0.24827697"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42653"
                           xFract="0.2818048"
                           y3="1.44908"
                           yFract="0.29543457"
                           z3="8.24283"
                           zFract="0.34676799"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83006"
                           xFract="0.28022081"
                           y3="3.90784"
                           yFract="0.79672002"
                           z3="8.5350"
                           zFract="0.35190644"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25302"
                           xFract="0.78115573"
                           y3="1.45227"
                           yFract="0.29608494"
                           z3="8.41489"
                           zFract="0.34672352"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66163"
                           xFract="0.78231407"
                           y3="3.89287"
                           yFract="0.79366798"
                           z3="8.57476"
                           zFract="0.34617229"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.52726"
                           xFract="0.23349732"
                           y3="3.84082"
                           yFract="0.78305616"
                           z3="10.48882"
                           zFract="0.43704525"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.37616"
                           xFract="0.39663254"
                           y3="3.71218"
                           yFract="0.75682938"
                           z3="10.95181"
                           zFract="0.45496331"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.99">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
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                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
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                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
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                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
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                           xFract="0.13773636"
                           y3="0.67008"
                           yFract="0.13661413"
                           z3="5.8705"
                           zFract="0.24900747"/>
                     <atom elementType="Pt"
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                           x3="2.58298"
                           xFract="0.13737028"
                           y3="3.14362"
                           yFract="0.64091288"
                           z3="6.02992"
                           zFract="0.24835936"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.99512"
                           xFract="0.63636803"
                           y3="0.68829"
                           yFract="0.14032673"
                           z3="6.00506"
                           zFract="0.24731124"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39017"
                           xFract="0.6335632"
                           y3="3.14431"
                           yFract="0.64105356"
                           z3="6.19983"
                           zFract="0.24827693"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42654"
                           xFract="0.28180657"
                           y3="1.44908"
                           yFract="0.29543457"
                           z3="8.24282"
                           zFract="0.34676753"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83006"
                           xFract="0.28022183"
                           y3="3.90783"
                           yFract="0.79671798"
                           z3="8.53501"
                           zFract="0.35190689"/>
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                           id="a15"
                           x3="5.25303"
                           xFract="0.7811575"
                           y3="1.45227"
                           yFract="0.29608494"
                           z3="8.41489"
                           zFract="0.34672349"/>
                     <atom elementType="Pt"
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                           x3="6.66165"
                           xFract="0.78231863"
                           y3="3.89286"
                           yFract="0.79366594"
                           z3="8.57476"
                           zFract="0.34617225"/>
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                           x3="3.52725"
                           xFract="0.23349453"
                           y3="3.84083"
                           yFract="0.7830582"
                           z3="10.48883"
                           zFract="0.43704569"/>
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                           x3="4.37613"
                           xFract="0.3966252"
                           y3="3.7122"
                           yFract="0.75683346"
                           z3="10.95181"
                           zFract="0.45496336"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pt"
                           id="a1"
                           x3="2.86416"
                           xFract="0.33797839"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.16401"
                           xFract="0.13772575"
                           y3="0.67008"
                           yFract="0.13661413"
                           z3="5.87049"
                           zFract="0.2490072"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.58302"
                           xFract="0.13738345"
                           y3="3.14356"
                           yFract="0.64090065"
                           z3="6.02984"
                           zFract="0.24835589"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="3.9951"
                           xFract="0.63635535"
                           y3="0.68838"
                           yFract="0.14034508"
                           z3="6.00504"
                           zFract="0.2473103"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.39007"
                           xFract="0.63355567"
                           y3="3.14421"
                           yFract="0.64103317"
                           z3="6.19985"
                           zFract="0.24827821"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.42651"
                           xFract="0.28179517"
                           y3="1.44914"
                           yFract="0.29544681"
                           z3="8.24282"
                           zFract="0.34676752"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="3.83003"
                           xFract="0.28021348"
                           y3="3.90786"
                           yFract="0.7967241"
                           z3="8.53507"
                           zFract="0.35190951"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.25305"
                           xFract="0.78115595"
                           y3="1.45232"
                           yFract="0.29609514"
                           z3="8.41485"
                           zFract="0.34672164"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.66161"
                           xFract="0.78230749"
                           y3="3.8929"
                           yFract="0.79367409"
                           z3="8.57482"
                           zFract="0.34617488"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.52746"
                           xFract="0.23353369"
                           y3="3.84081"
                           yFract="0.78305412"
                           z3="10.48875"
                           zFract="0.43704172"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.37623"
                           xFract="0.39664085"
                           y3="3.71222"
                           yFract="0.75683754"
                           z3="10.95177"
                           zFract="0.45496134"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HOPt16">
                     <atomArray count="1 1 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3137.2474</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="18">0.003 0.002 0.003 0.002 -0.001 -0.001 -0.001 -0.001 -0.001 -0.001 -0.000 -0.001 0.001 -0.001 0.001 0.000 0.001 -0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="18">-0.003 -0.003 -0.003 -0.003 -0.007 -0.007 -0.007 -0.007 -0.007 -0.006 -0.006 -0.006 -0.002 -0.005 -0.002 -0.002 0.066 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="18">0.300 0.295 0.303 0.300 0.405 0.399 0.411 0.395 0.362 0.354 0.364 0.353 0.220 0.169 0.226 0.227 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="18">0.300 0.294 0.303 0.300 0.397 0.391 0.403 0.387 0.355 0.347 0.357 0.346 0.219 0.163 0.225 0.225 0.067 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.005</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.007</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">5.083</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">5.082</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-70.07891066</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-70.02903188</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-70.06228440</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-10.0610</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7091309E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pt"
                        id="a1"
                        x3="2.86416"
                        xFract="0.33797839"
                        y3="1.65775"
                        yFract="0.33797766"
                        z3="1.39371"
                        zFract="0.04999987"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.27303"
                        xFract="0.33797824"
                        y3="4.11021"
                        yFract="0.83797868"
                        z3="1.5668"
                        zFract="0.04999982"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.69249"
                        xFract="0.83797857"
                        y3="1.65775"
                        yFract="0.33797766"
                        z3="1.5668"
                        zFract="0.04999983"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="7.10136"
                        xFract="0.83797842"
                        y3="4.11021"
                        yFract="0.83797868"
                        z3="1.73989"
                        zFract="0.04999977"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="4.13531"
                        xFract="0.48797744"
                        y3="2.39348"
                        yFract="0.48797633"
                        z3="3.81699"
                        zFract="0.15000021"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="5.54418"
                        xFract="0.48797729"
                        y3="4.84594"
                        yFract="0.98797735"
                        z3="3.99008"
                        zFract="0.15000016"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="6.96364"
                        xFract="0.98797762"
                        y3="2.39348"
                        yFract="0.48797633"
                        z3="3.99008"
                        zFract="0.15000017"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="8.37251"
                        xFract="0.98797747"
                        y3="4.84594"
                        yFract="0.98797735"
                        z3="4.16317"
                        zFract="0.15000011"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="1.16401"
                        xFract="0.13772575"
                        y3="0.67008"
                        yFract="0.13661413"
                        z3="5.87049"
                        zFract="0.2490072"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.58302"
                        xFract="0.13738345"
                        y3="3.14356"
                        yFract="0.64090065"
                        z3="6.02984"
                        zFract="0.24835589"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="3.9951"
                        xFract="0.63635535"
                        y3="0.68838"
                        yFract="0.14034508"
                        z3="6.00504"
                        zFract="0.2473103"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.39007"
                        xFract="0.63355567"
                        y3="3.14421"
                        yFract="0.64103317"
                        z3="6.19985"
                        zFract="0.24827821"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.42651"
                        xFract="0.28179517"
                        y3="1.44914"
                        yFract="0.29544681"
                        z3="8.24282"
                        zFract="0.34676752"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="3.83003"
                        xFract="0.28021348"
                        y3="3.90786"
                        yFract="0.7967241"
                        z3="8.53507"
                        zFract="0.35190951"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.25305"
                        xFract="0.78115595"
                        y3="1.45232"
                        yFract="0.29609514"
                        z3="8.41485"
                        zFract="0.34672164"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.66161"
                        xFract="0.78230749"
                        y3="3.8929"
                        yFract="0.79367409"
                        z3="8.57482"
                        zFract="0.34617488"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.52746"
                        xFract="0.23353369"
                        y3="3.84081"
                        yFract="0.78305412"
                        z3="10.48875"
                        zFract="0.43704172"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.37623"
                        xFract="0.39664085"
                        y3="3.71222"
                        yFract="0.75683754"
                        z3="10.95177"
                        zFract="0.45496134"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="HOPt16">
                  <atomArray count="1 1 16" elementType="H O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3137.2474</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
