<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <dummy/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-11T12:49:34.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">23.194182930310458</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">23.194182922468144</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">7.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pt"
                        id="a1"
                        x3="-1.43207937"
                        xFract="0.337978"
                        y3="-0.82887584"
                        yFract="0.337978"
                        z3="16.72095441"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="-2.13651337"
                        xFract="0.337978"
                        y3="-2.05510334"
                        yFract="0.837978"
                        z3="28.23150041"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="-2.84624387"
                        xFract="0.837978"
                        y3="-0.82887584"
                        yFract="0.337978"
                        z3="28.23150041"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="-3.55067787"
                        xFract="0.837978"
                        y3="-2.05510334"
                        yFract="0.837978"
                        z3="39.74204641"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="-2.06765468"
                        xFract="0.487977"
                        y3="-1.19674163"
                        yFract="0.487977"
                        z3="25.94665427"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="-2.77208868"
                        xFract="0.487977"
                        y3="-2.42296913"
                        yFract="0.987977"
                        z3="37.45720027"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="-3.48181918"
                        xFract="0.987977"
                        y3="-1.19674163"
                        yFract="0.487977"
                        z3="37.45720027"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="-4.18625318"
                        xFract="0.987977"
                        y3="-2.42296913"
                        yFract="0.987977"
                        z3="48.96774627"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="-0.60789174"
                        xFract="0.14338402"
                        y3="-0.3522441"
                        yFract="0.14362918"
                        z3="12.39904034"
                        zFract="0.24970412"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="-1.31232574"
                        xFract="0.14338402"
                        y3="-1.5784716"
                        yFract="0.64362918"
                        z3="23.90958634"
                        zFract="0.24970412"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="-2.02205624"
                        xFract="0.64338402"
                        y3="-0.3522441"
                        yFract="0.14362918"
                        z3="23.90958634"
                        zFract="0.24970412"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="-2.72649024"
                        xFract="0.64338402"
                        y3="-1.5784716"
                        yFract="0.64362918"
                        z3="35.42013234"
                        zFract="0.24970412"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="-1.37739319"
                        xFract="0.32490328"
                        y3="-0.79805353"
                        yFract="0.32541006"
                        z3="23.06811364"
                        zFract="0.34910436"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="-2.08182719"
                        xFract="0.32490328"
                        y3="-2.02428103"
                        yFract="0.82541006"
                        z3="34.57865964"
                        zFract="0.34910436"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="-2.79155769"
                        xFract="0.82490328"
                        y3="-0.79805353"
                        yFract="0.32541006"
                        z3="34.57865964"
                        zFract="0.34910436"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="-3.49599169"
                        xFract="0.82490328"
                        y3="-2.02428103"
                        yFract="0.82541006"
                        z3="46.08920564"
                        zFract="0.34910436"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-2.7405184"
                        xFract="0.81254902"
                        y3="-0.77003239"
                        yFract="0.31398431"
                        z3="36.02628544"
                        zFract="0.43512022"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-3.4449524"
                        xFract="0.81254902"
                        y3="-1.99625989"
                        yFract="0.81398431"
                        z3="47.53683144"
                        zFract="0.43512022"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-1.3263539"
                        xFract="0.31254902"
                        y3="-0.77003239"
                        yFract="0.31398431"
                        z3="24.51573944"
                        zFract="0.43512022"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-2.0307879"
                        xFract="0.31254902"
                        y3="-1.99625989"
                        yFract="0.81398431"
                        z3="36.02628544"
                        zFract="0.43512022"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.91433145"
                        xFract="0.21542245"
                        y3="-0.53100171"
                        yFract="0.21651843"
                        z3="20.33040323"
                        zFract="0.44781282"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.61876545"
                        xFract="0.21542245"
                        y3="-1.75722921"
                        yFract="0.71651843"
                        z3="31.84094923"
                        zFract="0.44781282"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.32849595"
                        xFract="0.71542245"
                        y3="-0.53100171"
                        yFract="0.21651843"
                        z3="31.84094923"
                        zFract="0.44781282"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.03292995"
                        xFract="0.71542245"
                        y3="-1.75722921"
                        yFract="0.71651843"
                        z3="43.35149523"
                        zFract="0.44781282"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
               </bondArray>
               <formula concise="H4O4Pt16">
                  <atomArray count="4 4 16" elementType="H O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3185.2456000000006</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">188.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE 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 4 4</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3100">-28.7049 -27.9233 -27.9223 -27.7729 -17.9798 -16.8719 -16.7670 -15.9346 -15.9283 -15.7789 -15.4603 -15.4386 -15.2250 -15.2248 -15.1648 -15.1375 -15.1367 -15.1334 -14.8576 -14.8574 -14.7999 -14.6544 -14.6543 -14.6407 -14.3886 -14.3493 -14.3493 -14.0873 -14.0872 -13.7118 -13.6000 -13.2189 -13.2189 -12.9430 -12.9429 -12.8457 -12.5912 -12.5697 -12.5614 -12.5610 -12.5431 -12.4834 -12.3642 -12.3483 -12.2488 -12.2251 -12.1967 -12.1788 -12.1048 -12.1047 -11.9749 -11.8439 -11.8412 -11.8121 -11.8109 -11.7129 -11.4005 -11.3988 -11.1761 -11.1747 -10.9318 -10.9302 -10.8744 -10.6735 -10.6361 -10.6359 -10.5494 -10.5026 -10.3490 -10.1430 -10.0322 -10.0307 -10.0215 -9.9509 -9.6624 -9.6285 -9.3732 -9.3732 -9.3126 -9.2929 -9.2929 -9.2502 -9.1998 -9.1868 -9.1867 -9.0729 -9.0475 -9.0424 -9.0418 -8.9053 -8.9049 -8.8681 -8.8096 -8.6762 -8.6757 -8.5872 -8.5855 -8.5855 -8.5643 -8.4812 -7.9336 -7.5365 -7.5365 -6.5606 -6.5163 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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>
                  </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="1.21578"
                           xFract="0.14338322"
                           y3="0.70449"
                           yFract="0.14362955"
                           z3="5.89104"
                           zFract="0.24970405"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62465"
                           xFract="0.14338408"
                           y3="3.15694"
                           yFract="0.64362853"
                           z3="6.06413"
                           zFract="0.24970401"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04411"
                           xFract="0.6433834"
                           y3="0.70449"
                           yFract="0.14362955"
                           z3="6.06413"
                           zFract="0.249704"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45298"
                           xFract="0.64338426"
                           y3="3.15694"
                           yFract="0.64362853"
                           z3="6.23722"
                           zFract="0.24970396"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75479"
                           xFract="0.32490362"
                           y3="1.59611"
                           yFract="0.32541066"
                           z3="8.32232"
                           zFract="0.34910447"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16365"
                           xFract="0.32490271"
                           y3="4.04856"
                           yFract="0.82540964"
                           z3="8.49541"
                           zFract="0.34910445"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58312"
                           xFract="0.8249038"
                           y3="1.59611"
                           yFract="0.32541066"
                           z3="8.49541"
                           zFract="0.34910442"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99198"
                           xFract="0.82490289"
                           y3="4.04856"
                           yFract="0.82540964"
                           z3="8.6685"
                           zFract="0.34910441"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.48104"
                           xFract="0.81255007"
                           y3="1.54006"
                           yFract="0.31398334"
                           z3="10.48224"
                           zFract="0.43512006"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.8899"
                           xFract="0.81254815"
                           y3="3.99252"
                           yFract="0.81398435"
                           z3="10.65533"
                           zFract="0.43512004"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.65271"
                           xFract="0.31254989"
                           y3="1.54006"
                           yFract="0.31398334"
                           z3="10.30915"
                           zFract="0.43512011"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.06158"
                           xFract="0.31254974"
                           y3="3.99252"
                           yFract="0.81398435"
                           z3="10.48224"
                           zFract="0.43512005"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.82866"
                           xFract="0.21542228"
                           y3="1.0620"
                           yFract="0.21651773"
                           z3="10.53618"
                           zFract="0.44781272"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.23753"
                           xFract="0.21542213"
                           y3="3.51446"
                           yFract="0.71651875"
                           z3="10.70927"
                           zFract="0.44781266"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.65699"
                           xFract="0.71542246"
                           y3="1.0620"
                           yFract="0.21651773"
                           z3="10.70927"
                           zFract="0.44781267"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.06586"
                           xFract="0.71542231"
                           y3="3.51446"
                           yFract="0.71651875"
                           z3="10.88236"
                           zFract="0.44781262"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.2">
                  <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="1.2158"
                           xFract="0.14338168"
                           y3="0.70454"
                           yFract="0.14363974"
                           z3="5.89101"
                           zFract="0.24970262"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62467"
                           xFract="0.14338153"
                           y3="3.1570"
                           yFract="0.64364076"
                           z3="6.06411"
                           zFract="0.249703"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04413"
                           xFract="0.64338186"
                           y3="0.70454"
                           yFract="0.14363974"
                           z3="6.06411"
                           zFract="0.24970301"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.4530"
                           xFract="0.6433817"
                           y3="3.1570"
                           yFract="0.64364076"
                           z3="6.2372"
                           zFract="0.24970295"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75483"
                           xFract="0.32490765"
                           y3="1.59614"
                           yFract="0.32541678"
                           z3="8.32195"
                           zFract="0.34908836"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.1637"
                           xFract="0.32490749"
                           y3="4.0486"
                           yFract="0.8254178"
                           z3="8.49504"
                           zFract="0.34908831"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58316"
                           xFract="0.82490782"
                           y3="1.59614"
                           yFract="0.32541678"
                           z3="8.49504"
                           zFract="0.34908832"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99203"
                           xFract="0.82490767"
                           y3="4.0486"
                           yFract="0.8254178"
                           z3="8.66813"
                           zFract="0.34908826"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.48089"
                           xFract="0.81253879"
                           y3="1.53991"
                           yFract="0.31395275"
                           z3="10.48271"
                           zFract="0.43514095"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88976"
                           xFract="0.81253965"
                           y3="3.99236"
                           yFract="0.81395173"
                           z3="10.65581"
                           zFract="0.43514134"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.65256"
                           xFract="0.31253861"
                           y3="1.53991"
                           yFract="0.31395275"
                           z3="10.30962"
                           zFract="0.435141"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.06143"
                           xFract="0.31253947"
                           y3="3.99236"
                           yFract="0.81395173"
                           z3="10.48271"
                           zFract="0.43514096"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.82873"
                           xFract="0.21542958"
                           y3="1.06205"
                           yFract="0.21652793"
                           z3="10.5358"
                           zFract="0.44779607"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.2376"
                           xFract="0.21542943"
                           y3="3.51451"
                           yFract="0.71652895"
                           z3="10.70889"
                           zFract="0.44779602"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.65706"
                           xFract="0.71542976"
                           y3="1.06205"
                           yFract="0.21652793"
                           z3="10.70889"
                           zFract="0.44779603"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.06593"
                           xFract="0.7154296"
                           y3="3.51451"
                           yFract="0.71652895"
                           z3="10.88198"
                           zFract="0.44779597"/>
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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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
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                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</scalar>
                  </property>
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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>
                  </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="1.21584"
                           xFract="0.1433786"
                           y3="0.70464"
                           yFract="0.14366013"
                           z3="5.89097"
                           zFract="0.24970064"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62471"
                           xFract="0.14337946"
                           y3="3.15709"
                           yFract="0.64365911"
                           z3="6.06406"
                           zFract="0.2497006"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04417"
                           xFract="0.64337877"
                           y3="0.70464"
                           yFract="0.14366013"
                           z3="6.06406"
                           zFract="0.2497006"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45304"
                           xFract="0.64337963"
                           y3="3.15709"
                           yFract="0.64365911"
                           z3="6.23715"
                           zFract="0.24970055"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.7549"
                           xFract="0.32491393"
                           y3="1.5962"
                           yFract="0.32542901"
                           z3="8.32131"
                           zFract="0.34906049"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16377"
                           xFract="0.32491479"
                           y3="4.04865"
                           yFract="0.82542799"
                           z3="8.4944"
                           zFract="0.34906045"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58323"
                           xFract="0.8249141"
                           y3="1.5962"
                           yFract="0.32542901"
                           z3="8.4944"
                           zFract="0.34906045"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.9921"
                           xFract="0.82491497"
                           y3="4.04865"
                           yFract="0.82542799"
                           z3="8.6675"
                           zFract="0.34906084"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.48064"
                           xFract="0.81252303"
                           y3="1.53963"
                           yFract="0.31389567"
                           z3="10.48353"
                           zFract="0.43517739"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.8895"
                           xFract="0.8125211"
                           y3="3.99209"
                           yFract="0.81389669"
                           z3="10.65662"
                           zFract="0.43517736"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.65231"
                           xFract="0.31252285"
                           y3="1.53963"
                           yFract="0.31389567"
                           z3="10.31044"
                           zFract="0.43517744"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.06117"
                           xFract="0.31252093"
                           y3="3.99209"
                           yFract="0.81389669"
                           z3="10.48353"
                           zFract="0.43517741"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.82886"
                           xFract="0.21544342"
                           y3="1.06214"
                           yFract="0.21654628"
                           z3="10.53513"
                           zFract="0.44776671"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.23772"
                           xFract="0.21544252"
                           y3="3.51459"
                           yFract="0.71654526"
                           z3="10.70822"
                           zFract="0.44776669"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.65719"
                           xFract="0.7154436"
                           y3="1.06214"
                           yFract="0.21654628"
                           z3="10.70822"
                           zFract="0.44776666"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.06605"
                           xFract="0.71544269"
                           y3="3.51459"
                           yFract="0.71654526"
                           z3="10.88132"
                           zFract="0.44776708"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <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="1.21591"
                           xFract="0.14337878"
                           y3="0.70476"
                           yFract="0.14368459"
                           z3="5.89083"
                           zFract="0.24969424"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62477"
                           xFract="0.14337686"
                           y3="3.15722"
                           yFract="0.64368561"
                           z3="6.06392"
                           zFract="0.24969421"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04423"
                           xFract="0.64337719"
                           y3="0.70476"
                           yFract="0.14368459"
                           z3="6.06392"
                           zFract="0.24969422"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.4531"
                           xFract="0.64337704"
                           y3="3.15722"
                           yFract="0.64368561"
                           z3="6.23701"
                           zFract="0.24969416"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75494"
                           xFract="0.32491389"
                           y3="1.59627"
                           yFract="0.32544328"
                           z3="8.32104"
                           zFract="0.34904864"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16381"
                           xFract="0.32491374"
                           y3="4.04873"
                           yFract="0.8254443"
                           z3="8.49413"
                           zFract="0.34904858"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58327"
                           xFract="0.82491407"
                           y3="1.59627"
                           yFract="0.32544328"
                           z3="8.49413"
                           zFract="0.3490486"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99214"
                           xFract="0.82491391"
                           y3="4.04873"
                           yFract="0.8254443"
                           z3="8.66722"
                           zFract="0.34904854"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.4809"
                           xFract="0.81257001"
                           y3="1.53962"
                           yFract="0.31389363"
                           z3="10.48394"
                           zFract="0.4351944"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88977"
                           xFract="0.81256985"
                           y3="3.99208"
                           yFract="0.81389465"
                           z3="10.65703"
                           zFract="0.43519434"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.65257"
                           xFract="0.31256983"
                           y3="1.53962"
                           yFract="0.31389363"
                           z3="10.31084"
                           zFract="0.43519402"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.06144"
                           xFract="0.31256967"
                           y3="3.99208"
                           yFract="0.81389465"
                           z3="10.48394"
                           zFract="0.43519439"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.82844"
                           xFract="0.21539355"
                           y3="1.0619"
                           yFract="0.21649735"
                           z3="10.53454"
                           zFract="0.44774274"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.23731"
                           xFract="0.21539339"
                           y3="3.51436"
                           yFract="0.71649837"
                           z3="10.70763"
                           zFract="0.44774269"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.65677"
                           xFract="0.71539372"
                           y3="1.0619"
                           yFract="0.21649735"
                           z3="10.70763"
                           zFract="0.4477427"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.06564"
                           xFract="0.71539357"
                           y3="3.51436"
                           yFract="0.71649837"
                           z3="10.88072"
                           zFract="0.44774264"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.2160"
                           xFract="0.14337743"
                           y3="0.70493"
                           yFract="0.14371925"
                           z3="5.89064"
                           zFract="0.24968555"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62486"
                           xFract="0.14337652"
                           y3="3.15738"
                           yFract="0.64371823"
                           z3="6.06373"
                           zFract="0.24968553"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04432"
                           xFract="0.64337584"
                           y3="0.70493"
                           yFract="0.14371925"
                           z3="6.06373"
                           zFract="0.24968553"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45319"
                           xFract="0.6433767"
                           y3="3.15738"
                           yFract="0.64371823"
                           z3="6.23682"
                           zFract="0.24968549"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.7550"
                           xFract="0.32491434"
                           y3="1.59637"
                           yFract="0.32546367"
                           z3="8.32067"
                           zFract="0.34903238"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16387"
                           xFract="0.32491419"
                           y3="4.04883"
                           yFract="0.82546469"
                           z3="8.49376"
                           zFract="0.34903232"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58333"
                           xFract="0.82491452"
                           y3="1.59637"
                           yFract="0.32546367"
                           z3="8.49376"
                           zFract="0.34903233"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99219"
                           xFract="0.8249126"
                           y3="4.04883"
                           yFract="0.82546469"
                           z3="8.66685"
                           zFract="0.3490323"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.48126"
                           xFract="0.81263466"
                           y3="1.53961"
                           yFract="0.31389159"
                           z3="10.48449"
                           zFract="0.43521718"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.89012"
                           xFract="0.81263376"
                           y3="3.99206"
                           yFract="0.81389057"
                           z3="10.65758"
                           zFract="0.43521716"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.65293"
                           xFract="0.31263449"
                           y3="1.53961"
                           yFract="0.31389159"
                           z3="10.3114"
                           zFract="0.43521722"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.0618"
                           xFract="0.31263535"
                           y3="3.99206"
                           yFract="0.81389057"
                           z3="10.48449"
                           zFract="0.43521718"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.82787"
                           xFract="0.21532426"
                           y3="1.06159"
                           yFract="0.21643414"
                           z3="10.53374"
                           zFract="0.44771023"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.23674"
                           xFract="0.21532513"
                           y3="3.51404"
                           yFract="0.71643313"
                           z3="10.70683"
                           zFract="0.44771019"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.6562"
                           xFract="0.71532444"
                           y3="1.06159"
                           yFract="0.21643414"
                           z3="10.70683"
                           zFract="0.44771018"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.06507"
                           xFract="0.7153253"
                           y3="3.51404"
                           yFract="0.71643313"
                           z3="10.87992"
                           zFract="0.44771014"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21613"
                           xFract="0.14338213"
                           y3="0.70511"
                           yFract="0.14375595"
                           z3="5.8904"
                           zFract="0.24967458"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.6250"
                           xFract="0.14338198"
                           y3="3.15757"
                           yFract="0.64375697"
                           z3="6.06349"
                           zFract="0.24967453"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04446"
                           xFract="0.64338231"
                           y3="0.70511"
                           yFract="0.14375595"
                           z3="6.06349"
                           zFract="0.24967454"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45333"
                           xFract="0.64338215"
                           y3="3.15757"
                           yFract="0.64375697"
                           z3="6.23658"
                           zFract="0.24967448"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75508"
                           xFract="0.32491528"
                           y3="1.5965"
                           yFract="0.32549017"
                           z3="8.32089"
                           zFract="0.34904145"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16395"
                           xFract="0.32491513"
                           y3="4.04896"
                           yFract="0.82549119"
                           z3="8.49398"
                           zFract="0.3490414"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58341"
                           xFract="0.82491546"
                           y3="1.5965"
                           yFract="0.32549017"
                           z3="8.49398"
                           zFract="0.34904141"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99227"
                           xFract="0.82491354"
                           y3="4.04896"
                           yFract="0.82549119"
                           z3="8.66707"
                           zFract="0.34904138"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.48124"
                           xFract="0.81265652"
                           y3="1.53936"
                           yFract="0.31384062"
                           z3="10.48448"
                           zFract="0.43521718"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.89011"
                           xFract="0.81265636"
                           y3="3.99182"
                           yFract="0.81384164"
                           z3="10.65757"
                           zFract="0.43521713"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.65291"
                           xFract="0.31265634"
                           y3="1.53936"
                           yFract="0.31384062"
                           z3="10.31139"
                           zFract="0.43521723"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.06178"
                           xFract="0.31265619"
                           y3="3.99182"
                           yFract="0.81384164"
                           z3="10.48448"
                           zFract="0.43521717"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.82758"
                           xFract="0.21528925"
                           y3="1.06143"
                           yFract="0.21640152"
                           z3="10.53294"
                           zFract="0.44767675"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.23645"
                           xFract="0.21528909"
                           y3="3.51389"
                           yFract="0.71640254"
                           z3="10.70603"
                           zFract="0.44767669"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.65591"
                           xFract="0.71528942"
                           y3="1.06143"
                           yFract="0.21640152"
                           z3="10.70603"
                           zFract="0.4476767"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.06478"
                           xFract="0.71528927"
                           y3="3.51389"
                           yFract="0.71640254"
                           z3="10.87912"
                           zFract="0.44767665"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21653"
                           xFract="0.14339699"
                           y3="0.70566"
                           yFract="0.14386808"
                           z3="5.88968"
                           zFract="0.24964165"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.6254"
                           xFract="0.14339683"
                           y3="3.15812"
                           yFract="0.6438691"
                           z3="6.06277"
                           zFract="0.24964159"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04486"
                           xFract="0.64339717"
                           y3="0.70566"
                           yFract="0.14386808"
                           z3="6.06277"
                           zFract="0.2496416"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45373"
                           xFract="0.64339701"
                           y3="3.15812"
                           yFract="0.6438691"
                           z3="6.23586"
                           zFract="0.24964154"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75532"
                           xFract="0.3249181"
                           y3="1.59689"
                           yFract="0.32556968"
                           z3="8.32155"
                           zFract="0.34906868"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16418"
                           xFract="0.32491618"
                           y3="4.04935"
                           yFract="0.8255707"
                           z3="8.49465"
                           zFract="0.34906908"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58364"
                           xFract="0.82491651"
                           y3="1.59689"
                           yFract="0.32556968"
                           z3="8.49465"
                           zFract="0.34906909"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99251"
                           xFract="0.82491636"
                           y3="4.04935"
                           yFract="0.8255707"
                           z3="8.66774"
                           zFract="0.34906904"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.48119"
                           xFract="0.81272283"
                           y3="1.53862"
                           yFract="0.31368975"
                           z3="10.48446"
                           zFract="0.43521758"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.89006"
                           xFract="0.81272369"
                           y3="3.99107"
                           yFract="0.81368873"
                           z3="10.65755"
                           zFract="0.43521754"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.65286"
                           xFract="0.31272265"
                           y3="1.53862"
                           yFract="0.31368975"
                           z3="10.31137"
                           zFract="0.43521763"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.06173"
                           xFract="0.31272351"
                           y3="3.99107"
                           yFract="0.81368873"
                           z3="10.48446"
                           zFract="0.43521759"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.8267"
                           xFract="0.21518141"
                           y3="1.06096"
                           yFract="0.2163057"
                           z3="10.53054"
                           zFract="0.44757631"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.23557"
                           xFract="0.21518125"
                           y3="3.51342"
                           yFract="0.71630672"
                           z3="10.70364"
                           zFract="0.44757669"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.65503"
                           xFract="0.71518159"
                           y3="1.06096"
                           yFract="0.2163057"
                           z3="10.70364"
                           zFract="0.4475767"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.0639"
                           xFract="0.71518143"
                           y3="3.51342"
                           yFract="0.71630672"
                           z3="10.87673"
                           zFract="0.44757664"/>
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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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21672"
                           xFract="0.14340316"
                           y3="0.70593"
                           yFract="0.14392313"
                           z3="5.88933"
                           zFract="0.24962564"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62559"
                           xFract="0.143403"
                           y3="3.15839"
                           yFract="0.64392415"
                           z3="6.06242"
                           zFract="0.24962559"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04505"
                           xFract="0.64340333"
                           y3="0.70593"
                           yFract="0.14392313"
                           z3="6.06242"
                           zFract="0.2496256"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45392"
                           xFract="0.64340318"
                           y3="3.15839"
                           yFract="0.64392415"
                           z3="6.23551"
                           zFract="0.24962554"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75543"
                           xFract="0.32491825"
                           y3="1.59708"
                           yFract="0.32560842"
                           z3="8.32188"
                           zFract="0.34908233"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.1643"
                           xFract="0.3249181"
                           y3="4.04954"
                           yFract="0.82560944"
                           z3="8.49497"
                           zFract="0.34908227"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58376"
                           xFract="0.82491843"
                           y3="1.59708"
                           yFract="0.32560842"
                           z3="8.49497"
                           zFract="0.34908228"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99263"
                           xFract="0.82491827"
                           y3="4.04954"
                           yFract="0.82560944"
                           z3="8.66806"
                           zFract="0.34908223"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.48117"
                           xFract="0.81275585"
                           y3="1.53826"
                           yFract="0.31361636"
                           z3="10.48446"
                           zFract="0.43521818"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.89004"
                           xFract="0.81275672"
                           y3="3.99071"
                           yFract="0.81361534"
                           z3="10.65755"
                           zFract="0.43521814"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.65284"
                           xFract="0.31275568"
                           y3="1.53826"
                           yFract="0.31361636"
                           z3="10.31136"
                           zFract="0.4352178"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.06171"
                           xFract="0.31275654"
                           y3="3.99071"
                           yFract="0.81361534"
                           z3="10.48446"
                           zFract="0.43521819"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.82627"
                           xFract="0.21512875"
                           y3="1.06073"
                           yFract="0.21625881"
                           z3="10.52938"
                           zFract="0.44752779"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.23514"
                           xFract="0.2151286"
                           y3="3.51319"
                           yFract="0.71625983"
                           z3="10.70247"
                           zFract="0.44752773"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.6546"
                           xFract="0.71512893"
                           y3="1.06073"
                           yFract="0.21625881"
                           z3="10.70247"
                           zFract="0.44752774"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.06347"
                           xFract="0.71512877"
                           y3="3.51319"
                           yFract="0.71625983"
                           z3="10.87556"
                           zFract="0.44752769"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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>
                  </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="1.21692"
                           xFract="0.14341516"
                           y3="0.70616"
                           yFract="0.14397002"
                           z3="5.88949"
                           zFract="0.24963166"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62578"
                           xFract="0.14341323"
                           y3="3.15862"
                           yFract="0.64397104"
                           z3="6.06258"
                           zFract="0.24963163"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04524"
                           xFract="0.64341356"
                           y3="0.70616"
                           yFract="0.14397002"
                           z3="6.06258"
                           zFract="0.24963164"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45411"
                           xFract="0.64341341"
                           y3="3.15862"
                           yFract="0.64397104"
                           z3="6.23568"
                           zFract="0.24963202"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75577"
                           xFract="0.32494891"
                           y3="1.59737"
                           yFract="0.32566755"
                           z3="8.32154"
                           zFract="0.34906633"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16463"
                           xFract="0.324948"
                           y3="4.04982"
                           yFract="0.82566653"
                           z3="8.49463"
                           zFract="0.34906631"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58409"
                           xFract="0.82494732"
                           y3="1.59737"
                           yFract="0.32566755"
                           z3="8.49463"
                           zFract="0.34906631"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99296"
                           xFract="0.82494818"
                           y3="4.04982"
                           yFract="0.82566653"
                           z3="8.66772"
                           zFract="0.34906627"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.48048"
                           xFract="0.81270801"
                           y3="1.53753"
                           yFract="0.31346753"
                           z3="10.48423"
                           zFract="0.4352112"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88935"
                           xFract="0.81270887"
                           y3="3.98998"
                           yFract="0.81346651"
                           z3="10.65732"
                           zFract="0.43521116"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.65215"
                           xFract="0.31270783"
                           y3="1.53753"
                           yFract="0.31346753"
                           z3="10.31114"
                           zFract="0.43521125"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.06102"
                           xFract="0.31270869"
                           y3="3.98998"
                           yFract="0.81346651"
                           z3="10.48423"
                           zFract="0.43521121"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.82608"
                           xFract="0.21510532"
                           y3="1.06063"
                           yFract="0.21623842"
                           z3="10.52824"
                           zFract="0.44747929"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.23495"
                           xFract="0.21510618"
                           y3="3.51308"
                           yFract="0.7162374"
                           z3="10.70134"
                           zFract="0.44747968"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.65441"
                           xFract="0.71510549"
                           y3="1.06063"
                           yFract="0.21623842"
                           z3="10.70134"
                           zFract="0.44747968"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.06328"
                           xFract="0.71510636"
                           y3="3.51308"
                           yFract="0.7162374"
                           z3="10.87443"
                           zFract="0.44747964"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21698"
                           xFract="0.14341662"
                           y3="0.70625"
                           yFract="0.14398837"
                           z3="5.88955"
                           zFract="0.24963395"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62585"
                           xFract="0.14341748"
                           y3="3.1587"
                           yFract="0.64398735"
                           z3="6.06264"
                           zFract="0.24963391"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04531"
                           xFract="0.6434168"
                           y3="0.70625"
                           yFract="0.14398837"
                           z3="6.06264"
                           zFract="0.24963391"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45418"
                           xFract="0.64341766"
                           y3="3.1587"
                           yFract="0.64398735"
                           z3="6.23573"
                           zFract="0.24963387"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75588"
                           xFract="0.32495921"
                           y3="1.59746"
                           yFract="0.32568589"
                           z3="8.32142"
                           zFract="0.34906073"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16475"
                           xFract="0.32495906"
                           y3="4.04992"
                           yFract="0.82568691"
                           z3="8.49451"
                           zFract="0.34906067"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58421"
                           xFract="0.82495939"
                           y3="1.59746"
                           yFract="0.32568589"
                           z3="8.49451"
                           zFract="0.34906068"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99308"
                           xFract="0.82495924"
                           y3="4.04992"
                           yFract="0.82568691"
                           z3="8.6676"
                           zFract="0.34906063"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.48024"
                           xFract="0.81269199"
                           y3="1.53727"
                           yFract="0.31341452"
                           z3="10.48415"
                           zFract="0.43520878"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88911"
                           xFract="0.81269183"
                           y3="3.98973"
                           yFract="0.81341554"
                           z3="10.65724"
                           zFract="0.43520873"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.65191"
                           xFract="0.31269181"
                           y3="1.53727"
                           yFract="0.31341452"
                           z3="10.31106"
                           zFract="0.43520883"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.06078"
                           xFract="0.31269166"
                           y3="3.98973"
                           yFract="0.81341554"
                           z3="10.48415"
                           zFract="0.43520877"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.82601"
                           xFract="0.215097"
                           y3="1.06059"
                           yFract="0.21623027"
                           z3="10.52785"
                           zFract="0.44746272"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.23488"
                           xFract="0.21509685"
                           y3="3.51305"
                           yFract="0.71623129"
                           z3="10.70094"
                           zFract="0.44746267"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.65434"
                           xFract="0.71509718"
                           y3="1.06059"
                           yFract="0.21623027"
                           z3="10.70094"
                           zFract="0.44746268"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.06321"
                           xFract="0.71509703"
                           y3="3.51305"
                           yFract="0.71623129"
                           z3="10.87403"
                           zFract="0.44746262"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21708"
                           xFract="0.14342414"
                           y3="0.70635"
                           yFract="0.14400876"
                           z3="5.88967"
                           zFract="0.24963871"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62595"
                           xFract="0.14342399"
                           y3="3.15881"
                           yFract="0.64400978"
                           z3="6.06276"
                           zFract="0.24963865"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04541"
                           xFract="0.64342432"
                           y3="0.70635"
                           yFract="0.14400876"
                           z3="6.06276"
                           zFract="0.24963866"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45428"
                           xFract="0.64342417"
                           y3="3.15881"
                           yFract="0.64400978"
                           z3="6.23585"
                           zFract="0.24963861"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75606"
                           xFract="0.32497783"
                           y3="1.59759"
                           yFract="0.3257124"
                           z3="8.32123"
                           zFract="0.34905186"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16493"
                           xFract="0.32497869"
                           y3="4.05004"
                           yFract="0.82571138"
                           z3="8.49432"
                           zFract="0.34905182"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58439"
                           xFract="0.82497801"
                           y3="1.59759"
                           yFract="0.3257124"
                           z3="8.49432"
                           zFract="0.34905182"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99326"
                           xFract="0.82497887"
                           y3="4.05004"
                           yFract="0.82571138"
                           z3="8.66741"
                           zFract="0.34905178"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.48006"
                           xFract="0.81268556"
                           y3="1.53702"
                           yFract="0.31336355"
                           z3="10.48392"
                           zFract="0.43519973"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88893"
                           xFract="0.8126854"
                           y3="3.98948"
                           yFract="0.81336457"
                           z3="10.65701"
                           zFract="0.43519967"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.65173"
                           xFract="0.31268538"
                           y3="1.53702"
                           yFract="0.31336355"
                           z3="10.31083"
                           zFract="0.43519977"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.0606"
                           xFract="0.31268522"
                           y3="3.98948"
                           yFract="0.81336457"
                           z3="10.48392"
                           zFract="0.43519971"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.82573"
                           xFract="0.21506274"
                           y3="1.06044"
                           yFract="0.21619969"
                           z3="10.52743"
                           zFract="0.44744558"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.23459"
                           xFract="0.21506183"
                           y3="3.51289"
                           yFract="0.71619867"
                           z3="10.70052"
                           zFract="0.44744557"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.65406"
                           xFract="0.71506292"
                           y3="1.06044"
                           yFract="0.21619969"
                           z3="10.70052"
                           zFract="0.44744554"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.06292"
                           xFract="0.71506201"
                           y3="3.51289"
                           yFract="0.71619867"
                           z3="10.87361"
                           zFract="0.44744552"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21738"
                           xFract="0.14344468"
                           y3="0.70667"
                           yFract="0.144074"
                           z3="5.89002"
                           zFract="0.24965252"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62624"
                           xFract="0.14344378"
                           y3="3.15912"
                           yFract="0.64407298"
                           z3="6.06311"
                           zFract="0.2496525"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04571"
                           xFract="0.64344486"
                           y3="0.70667"
                           yFract="0.144074"
                           z3="6.06311"
                           zFract="0.24965247"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45457"
                           xFract="0.64344395"
                           y3="3.15912"
                           yFract="0.64407298"
                           z3="6.2362"
                           zFract="0.24965246"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75659"
                           xFract="0.32503293"
                           y3="1.59797"
                           yFract="0.32578987"
                           z3="8.32065"
                           zFract="0.34902488"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16546"
                           xFract="0.3250338"
                           y3="4.05042"
                           yFract="0.82578885"
                           z3="8.49374"
                           zFract="0.34902484"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58492"
                           xFract="0.82503311"
                           y3="1.59797"
                           yFract="0.32578987"
                           z3="8.49374"
                           zFract="0.34902483"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99379"
                           xFract="0.82503397"
                           y3="4.05042"
                           yFract="0.82578885"
                           z3="8.66683"
                           zFract="0.34902479"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.47952"
                           xFract="0.81266728"
                           y3="1.53626"
                           yFract="0.3132086"
                           z3="10.48322"
                           zFract="0.43517213"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88838"
                           xFract="0.81266535"
                           y3="3.98872"
                           yFract="0.81320962"
                           z3="10.65631"
                           zFract="0.4351721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.65119"
                           xFract="0.3126671"
                           y3="1.53626"
                           yFract="0.3132086"
                           z3="10.31013"
                           zFract="0.43517218"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.06005"
                           xFract="0.31266518"
                           y3="3.98872"
                           yFract="0.81320962"
                           z3="10.48322"
                           zFract="0.43517215"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.82487"
                           xFract="0.21495945"
                           y3="1.05996"
                           yFract="0.21610182"
                           z3="10.52617"
                           zFract="0.44739426"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.23373"
                           xFract="0.21495753"
                           y3="3.51242"
                           yFract="0.71610284"
                           z3="10.69926"
                           zFract="0.44739423"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.65319"
                           xFract="0.71495786"
                           y3="1.05996"
                           yFract="0.21610182"
                           z3="10.69926"
                           zFract="0.44739424"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.06206"
                           xFract="0.71495771"
                           y3="3.51242"
                           yFract="0.71610284"
                           z3="10.87235"
                           zFract="0.44739418"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21797"
                           xFract="0.143485"
                           y3="0.7073"
                           yFract="0.14420244"
                           z3="5.89071"
                           zFract="0.24967975"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62683"
                           xFract="0.1434841"
                           y3="3.15975"
                           yFract="0.64420142"
                           z3="6.0638"
                           zFract="0.24967973"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.0463"
                           xFract="0.64348518"
                           y3="0.7073"
                           yFract="0.14420244"
                           z3="6.0638"
                           zFract="0.2496797"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45516"
                           xFract="0.64348427"
                           y3="3.15975"
                           yFract="0.64420142"
                           z3="6.23689"
                           zFract="0.24967969"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75766"
                           xFract="0.32514592"
                           y3="1.59872"
                           yFract="0.32594278"
                           z3="8.31949"
                           zFract="0.3489709"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16653"
                           xFract="0.32514577"
                           y3="4.05118"
                           yFract="0.8259438"
                           z3="8.49258"
                           zFract="0.34897084"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58599"
                           xFract="0.8251461"
                           y3="1.59872"
                           yFract="0.32594278"
                           z3="8.49258"
                           zFract="0.34897085"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99486"
                           xFract="0.82514595"
                           y3="4.05118"
                           yFract="0.8259438"
                           z3="8.66567"
                           zFract="0.34897079"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.47842"
                           xFract="0.81262617"
                           y3="1.53475"
                           yFract="0.31290075"
                           z3="10.48182"
                           zFract="0.43511698"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88729"
                           xFract="0.81262601"
                           y3="3.98721"
                           yFract="0.81290177"
                           z3="10.65491"
                           zFract="0.43511692"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.6501"
                           xFract="0.31262776"
                           y3="1.53475"
                           yFract="0.31290075"
                           z3="10.30873"
                           zFract="0.435117"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.05896"
                           xFract="0.31262583"
                           y3="3.98721"
                           yFract="0.81290177"
                           z3="10.48182"
                           zFract="0.43511697"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.82314"
                           xFract="0.2147501"
                           y3="1.05901"
                           yFract="0.21590814"
                           z3="10.52364"
                           zFract="0.4472912"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.23201"
                           xFract="0.21474994"
                           y3="3.51147"
                           yFract="0.71590916"
                           z3="10.69673"
                           zFract="0.44729114"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.65147"
                           xFract="0.71475027"
                           y3="1.05901"
                           yFract="0.21590814"
                           z3="10.69673"
                           zFract="0.44729115"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.06034"
                           xFract="0.71475012"
                           y3="3.51147"
                           yFract="0.71590916"
                           z3="10.86982"
                           zFract="0.44729109"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21915"
                           xFract="0.14356564"
                           y3="0.70856"
                           yFract="0.14445933"
                           z3="5.8921"
                           zFract="0.24973464"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62802"
                           xFract="0.14356651"
                           y3="3.16101"
                           yFract="0.64445831"
                           z3="6.0652"
                           zFract="0.24973503"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04748"
                           xFract="0.64356582"
                           y3="0.70856"
                           yFract="0.14445933"
                           z3="6.0652"
                           zFract="0.24973503"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45634"
                           xFract="0.64356491"
                           y3="3.16101"
                           yFract="0.64445831"
                           z3="6.23829"
                           zFract="0.24973501"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.7598"
                           xFract="0.32537089"
                           y3="1.60023"
                           yFract="0.32625063"
                           z3="8.31716"
                           zFract="0.34886249"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16867"
                           xFract="0.32537073"
                           y3="4.05269"
                           yFract="0.82625165"
                           z3="8.49026"
                           zFract="0.34886286"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58813"
                           xFract="0.82537107"
                           y3="1.60023"
                           yFract="0.32625063"
                           z3="8.49026"
                           zFract="0.34886287"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99699"
                           xFract="0.82536914"
                           y3="4.05269"
                           yFract="0.82625165"
                           z3="8.66335"
                           zFract="0.34886284"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.47624"
                           xFract="0.8125485"
                           y3="1.53172"
                           yFract="0.312283"
                           z3="10.47903"
                           zFract="0.43500707"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88511"
                           xFract="0.81254834"
                           y3="3.98418"
                           yFract="0.81228402"
                           z3="10.65212"
                           zFract="0.43500701"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64791"
                           xFract="0.31254832"
                           y3="1.53172"
                           yFract="0.312283"
                           z3="10.30594"
                           zFract="0.43500712"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.05678"
                           xFract="0.31254817"
                           y3="3.98418"
                           yFract="0.81228402"
                           z3="10.47903"
                           zFract="0.43500706"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.8197"
                           xFract="0.21433492"
                           y3="1.05711"
                           yFract="0.21552077"
                           z3="10.51859"
                           zFract="0.44708545"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22856"
                           xFract="0.214333"
                           y3="3.50957"
                           yFract="0.71552179"
                           z3="10.69168"
                           zFract="0.44708542"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64802"
                           xFract="0.71433333"
                           y3="1.05711"
                           yFract="0.21552077"
                           z3="10.69168"
                           zFract="0.44708543"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05689"
                           xFract="0.71433318"
                           y3="3.50957"
                           yFract="0.71552179"
                           z3="10.86478"
                           zFract="0.4470858"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21964"
                           xFract="0.14361469"
                           y3="0.70893"
                           yFract="0.14453476"
                           z3="5.89188"
                           zFract="0.2497233"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62851"
                           xFract="0.14361454"
                           y3="3.16139"
                           yFract="0.64453578"
                           z3="6.06497"
                           zFract="0.24972324"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04797"
                           xFract="0.64361487"
                           y3="0.70893"
                           yFract="0.14453476"
                           z3="6.06497"
                           zFract="0.24972325"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45684"
                           xFract="0.64361471"
                           y3="3.16139"
                           yFract="0.64453578"
                           z3="6.23806"
                           zFract="0.2497232"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.76027"
                           xFract="0.32542453"
                           y3="1.60052"
                           yFract="0.32630976"
                           z3="8.31698"
                           zFract="0.34885304"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16914"
                           xFract="0.32542539"
                           y3="4.05297"
                           yFract="0.82630874"
                           z3="8.49007"
                           zFract="0.348853"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.5886"
                           xFract="0.8254247"
                           y3="1.60052"
                           yFract="0.32630976"
                           z3="8.49007"
                           zFract="0.348853"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99747"
                           xFract="0.82542556"
                           y3="4.05297"
                           yFract="0.82630874"
                           z3="8.66317"
                           zFract="0.34885339"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.47578"
                           xFract="0.81253827"
                           y3="1.53102"
                           yFract="0.31214028"
                           z3="10.47788"
                           zFract="0.43495977"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88465"
                           xFract="0.81253811"
                           y3="3.98348"
                           yFract="0.8121413"
                           z3="10.65097"
                           zFract="0.43495972"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64745"
                           xFract="0.31253809"
                           y3="1.53102"
                           yFract="0.31214028"
                           z3="10.30479"
                           zFract="0.43495982"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.05632"
                           xFract="0.31253794"
                           y3="3.98348"
                           yFract="0.8121413"
                           z3="10.47788"
                           zFract="0.43495976"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81836"
                           xFract="0.2141742"
                           y3="1.05636"
                           yFract="0.21536787"
                           z3="10.51737"
                           zFract="0.44703753"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22723"
                           xFract="0.21417405"
                           y3="3.50882"
                           yFract="0.71536889"
                           z3="10.69046"
                           zFract="0.44703747"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64669"
                           xFract="0.71417438"
                           y3="1.05636"
                           yFract="0.21536787"
                           z3="10.69046"
                           zFract="0.44703748"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05556"
                           xFract="0.71417422"
                           y3="3.50882"
                           yFract="0.71536889"
                           z3="10.86355"
                           zFract="0.44703743"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.22009"
                           xFract="0.1436587"
                           y3="0.70928"
                           yFract="0.14460612"
                           z3="5.89168"
                           zFract="0.24971295"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62896"
                           xFract="0.14365956"
                           y3="3.16173"
                           yFract="0.6446051"
                           z3="6.06477"
                           zFract="0.24971291"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04842"
                           xFract="0.64365888"
                           y3="0.70928"
                           yFract="0.14460612"
                           z3="6.06477"
                           zFract="0.24971291"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45728"
                           xFract="0.64365797"
                           y3="3.16173"
                           yFract="0.6446051"
                           z3="6.23786"
                           zFract="0.24971289"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.7607"
                           xFract="0.32547515"
                           y3="1.60077"
                           yFract="0.32636073"
                           z3="8.31682"
                           zFract="0.34884463"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16956"
                           xFract="0.32547323"
                           y3="4.05323"
                           yFract="0.82636175"
                           z3="8.48991"
                           zFract="0.3488446"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58903"
                           xFract="0.82547533"
                           y3="1.60077"
                           yFract="0.32636073"
                           z3="8.48991"
                           zFract="0.34884458"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99789"
                           xFract="0.82547341"
                           y3="4.05323"
                           yFract="0.82636175"
                           z3="8.6630"
                           zFract="0.34884455"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.47537"
                           xFract="0.81252977"
                           y3="1.53039"
                           yFract="0.31201184"
                           z3="10.47685"
                           zFract="0.43491741"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88423"
                           xFract="0.81252784"
                           y3="3.98285"
                           yFract="0.81201286"
                           z3="10.64994"
                           zFract="0.43491738"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64704"
                           xFract="0.31252959"
                           y3="1.53039"
                           yFract="0.31201184"
                           z3="10.30376"
                           zFract="0.43491745"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.05591"
                           xFract="0.31252944"
                           y3="3.98285"
                           yFract="0.81201286"
                           z3="10.47685"
                           zFract="0.4349174"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81715"
                           xFract="0.21402935"
                           y3="1.05568"
                           yFract="0.21522923"
                           z3="10.51626"
                           zFract="0.4469939"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22602"
                           xFract="0.2140292"
                           y3="3.50814"
                           yFract="0.71523025"
                           z3="10.68935"
                           zFract="0.44699385"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64548"
                           xFract="0.71402953"
                           y3="1.05568"
                           yFract="0.21522923"
                           z3="10.68935"
                           zFract="0.44699386"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05435"
                           xFract="0.71402938"
                           y3="3.50814"
                           yFract="0.71523025"
                           z3="10.86244"
                           zFract="0.4469938"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21995"
                           xFract="0.14364512"
                           y3="0.70917"
                           yFract="0.14458369"
                           z3="5.89174"
                           zFract="0.24971608"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62882"
                           xFract="0.14364497"
                           y3="3.16163"
                           yFract="0.64458471"
                           z3="6.06483"
                           zFract="0.24971602"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04828"
                           xFract="0.6436453"
                           y3="0.70917"
                           yFract="0.14458369"
                           z3="6.06483"
                           zFract="0.24971603"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45715"
                           xFract="0.64364514"
                           y3="3.16163"
                           yFract="0.64458471"
                           z3="6.23792"
                           zFract="0.24971597"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.76057"
                           xFract="0.32545928"
                           y3="1.6007"
                           yFract="0.32634646"
                           z3="8.31687"
                           zFract="0.34884723"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16943"
                           xFract="0.32545837"
                           y3="4.05315"
                           yFract="0.82634544"
                           z3="8.48996"
                           zFract="0.34884722"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58889"
                           xFract="0.82545769"
                           y3="1.6007"
                           yFract="0.32634646"
                           z3="8.48996"
                           zFract="0.34884721"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99776"
                           xFract="0.82545855"
                           y3="4.05315"
                           yFract="0.82634544"
                           z3="8.66305"
                           zFract="0.34884717"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.47549"
                           xFract="0.81253067"
                           y3="1.53059"
                           yFract="0.31205262"
                           z3="10.47717"
                           zFract="0.43493058"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88436"
                           xFract="0.81253153"
                           y3="3.98304"
                           yFract="0.8120516"
                           z3="10.65026"
                           zFract="0.43493054"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64717"
                           xFract="0.31253226"
                           y3="1.53059"
                           yFract="0.31205262"
                           z3="10.30408"
                           zFract="0.4349306"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.05603"
                           xFract="0.31253135"
                           y3="3.98304"
                           yFract="0.8120516"
                           z3="10.47717"
                           zFract="0.43493059"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81752"
                           xFract="0.21407344"
                           y3="1.05589"
                           yFract="0.21527204"
                           z3="10.5166"
                           zFract="0.44700727"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22639"
                           xFract="0.2140743"
                           y3="3.50834"
                           yFract="0.71527102"
                           z3="10.68969"
                           zFract="0.44700722"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64585"
                           xFract="0.71407361"
                           y3="1.05589"
                           yFract="0.21527204"
                           z3="10.68969"
                           zFract="0.44700722"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05472"
                           xFract="0.71407447"
                           y3="3.50834"
                           yFract="0.71527102"
                           z3="10.86278"
                           zFract="0.44700718"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <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="1.22026"
                           xFract="0.14368571"
                           y3="0.70931"
                           yFract="0.14461224"
                           z3="5.89106"
                           zFract="0.24968573"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62913"
                           xFract="0.14368657"
                           y3="3.16176"
                           yFract="0.64461122"
                           z3="6.06415"
                           zFract="0.24968569"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04859"
                           xFract="0.64368588"
                           y3="0.70931"
                           yFract="0.14461224"
                           z3="6.06415"
                           zFract="0.24968568"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45746"
                           xFract="0.64368674"
                           y3="3.16176"
                           yFract="0.64461122"
                           z3="6.23724"
                           zFract="0.24968564"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.76059"
                           xFract="0.325475"
                           y3="1.60058"
                           yFract="0.32632199"
                           z3="8.31702"
                           zFract="0.34885383"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16946"
                           xFract="0.32547485"
                           y3="4.05304"
                           yFract="0.82632301"
                           z3="8.49011"
                           zFract="0.34885378"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58892"
                           xFract="0.82547518"
                           y3="1.60058"
                           yFract="0.32632199"
                           z3="8.49011"
                           zFract="0.34885379"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99779"
                           xFract="0.82547503"
                           y3="4.05304"
                           yFract="0.82632301"
                           z3="8.6632"
                           zFract="0.34885373"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.47486"
                           xFract="0.81244875"
                           y3="1.5303"
                           yFract="0.31199349"
                           z3="10.4768"
                           zFract="0.43491673"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88373"
                           xFract="0.81244859"
                           y3="3.98276"
                           yFract="0.81199451"
                           z3="10.64989"
                           zFract="0.43491668"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64653"
                           xFract="0.31244857"
                           y3="1.5303"
                           yFract="0.31199349"
                           z3="10.30371"
                           zFract="0.43491678"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.0554"
                           xFract="0.31244842"
                           y3="3.98276"
                           yFract="0.81199451"
                           z3="10.4768"
                           zFract="0.43491672"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81729"
                           xFract="0.21405004"
                           y3="1.05572"
                           yFract="0.21523738"
                           z3="10.51624"
                           zFract="0.44699261"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22616"
                           xFract="0.2140509"
                           y3="3.50817"
                           yFract="0.71523637"
                           z3="10.68933"
                           zFract="0.44699257"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64562"
                           xFract="0.71405022"
                           y3="1.05572"
                           yFract="0.21523738"
                           z3="10.68933"
                           zFract="0.44699257"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05449"
                           xFract="0.71405108"
                           y3="3.50817"
                           yFract="0.71523637"
                           z3="10.86242"
                           zFract="0.44699252"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.22065"
                           xFract="0.14373739"
                           y3="0.70948"
                           yFract="0.14464689"
                           z3="5.8902"
                           zFract="0.24964736"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62952"
                           xFract="0.14373825"
                           y3="3.16193"
                           yFract="0.64464588"
                           z3="6.06329"
                           zFract="0.24964732"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04898"
                           xFract="0.64373756"
                           y3="0.70948"
                           yFract="0.14464689"
                           z3="6.06329"
                           zFract="0.24964731"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45785"
                           xFract="0.64373842"
                           y3="3.16193"
                           yFract="0.64464588"
                           z3="6.23638"
                           zFract="0.24964727"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.76062"
                           xFract="0.32549452"
                           y3="1.60044"
                           yFract="0.32629345"
                           z3="8.31721"
                           zFract="0.34886216"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16949"
                           xFract="0.32549539"
                           y3="4.05289"
                           yFract="0.82629243"
                           z3="8.4903"
                           zFract="0.34886212"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58895"
                           xFract="0.8254947"
                           y3="1.60044"
                           yFract="0.32629345"
                           z3="8.4903"
                           zFract="0.34886211"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99782"
                           xFract="0.82549556"
                           y3="4.05289"
                           yFract="0.82629243"
                           z3="8.66339"
                           zFract="0.34886207"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.47406"
                           xFract="0.81234388"
                           y3="1.52994"
                           yFract="0.3119201"
                           z3="10.47634"
                           zFract="0.43489956"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88293"
                           xFract="0.81234373"
                           y3="3.9824"
                           yFract="0.81192112"
                           z3="10.64943"
                           zFract="0.43489951"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64573"
                           xFract="0.3123437"
                           y3="1.52994"
                           yFract="0.3119201"
                           z3="10.30325"
                           zFract="0.43489961"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.0546"
                           xFract="0.31234355"
                           y3="3.9824"
                           yFract="0.81192112"
                           z3="10.47634"
                           zFract="0.43489955"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81701"
                           xFract="0.21402288"
                           y3="1.0555"
                           yFract="0.21519253"
                           z3="10.51578"
                           zFract="0.44697385"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22587"
                           xFract="0.21402096"
                           y3="3.50796"
                           yFract="0.71519355"
                           z3="10.68887"
                           zFract="0.44697382"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64534"
                           xFract="0.71402306"
                           y3="1.0555"
                           yFract="0.21519253"
                           z3="10.68887"
                           zFract="0.44697381"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.0542"
                           xFract="0.71402114"
                           y3="3.50796"
                           yFract="0.71519355"
                           z3="10.86197"
                           zFract="0.44697421"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.22094"
                           xFract="0.14378764"
                           y3="0.70949"
                           yFract="0.14464893"
                           z3="5.88945"
                           zFract="0.24961424"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62981"
                           xFract="0.14378748"
                           y3="3.16195"
                           yFract="0.64464995"
                           z3="6.06255"
                           zFract="0.24961462"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04927"
                           xFract="0.64378781"
                           y3="0.70949"
                           yFract="0.14464893"
                           z3="6.06255"
                           zFract="0.24961463"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45814"
                           xFract="0.64378766"
                           y3="3.16195"
                           yFract="0.64464995"
                           z3="6.23564"
                           zFract="0.24961457"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.76044"
                           xFract="0.3254952"
                           y3="1.60012"
                           yFract="0.32622821"
                           z3="8.31704"
                           zFract="0.34885579"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16931"
                           xFract="0.32549606"
                           y3="4.05257"
                           yFract="0.82622719"
                           z3="8.49013"
                           zFract="0.34885575"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58877"
                           xFract="0.82549538"
                           y3="1.60012"
                           yFract="0.32622821"
                           z3="8.49013"
                           zFract="0.34885575"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99764"
                           xFract="0.82549624"
                           y3="4.05257"
                           yFract="0.82622719"
                           z3="8.66322"
                           zFract="0.34885571"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.47379"
                           xFract="0.81227685"
                           y3="1.53013"
                           yFract="0.31195883"
                           z3="10.47639"
                           zFract="0.43490214"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88266"
                           xFract="0.81227772"
                           y3="3.98258"
                           yFract="0.81195781"
                           z3="10.64948"
                           zFract="0.4349021"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64546"
                           xFract="0.31227668"
                           y3="1.53013"
                           yFract="0.31195883"
                           z3="10.3033"
                           zFract="0.43490219"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.05433"
                           xFract="0.31227754"
                           y3="3.98258"
                           yFract="0.81195781"
                           z3="10.47639"
                           zFract="0.43490215"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81654"
                           xFract="0.21397433"
                           y3="1.05516"
                           yFract="0.21512321"
                           z3="10.5157"
                           zFract="0.44697216"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22541"
                           xFract="0.21397519"
                           y3="3.50761"
                           yFract="0.71512219"
                           z3="10.68879"
                           zFract="0.44697212"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64487"
                           xFract="0.7139745"
                           y3="1.05516"
                           yFract="0.21512321"
                           z3="10.68879"
                           zFract="0.44697212"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05374"
                           xFract="0.71397536"
                           y3="3.50761"
                           yFract="0.71512219"
                           z3="10.86188"
                           zFract="0.44697208"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.22153"
                           xFract="0.14388889"
                           y3="0.70952"
                           yFract="0.14465505"
                           z3="5.88793"
                           zFract="0.24954711"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.6304"
                           xFract="0.14388874"
                           y3="3.16198"
                           yFract="0.64465607"
                           z3="6.06102"
                           zFract="0.24954705"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04986"
                           xFract="0.64388907"
                           y3="0.70952"
                           yFract="0.14465505"
                           z3="6.06102"
                           zFract="0.24954706"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45873"
                           xFract="0.64388892"
                           y3="3.16198"
                           yFract="0.64465607"
                           z3="6.23411"
                           zFract="0.24954701"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.76007"
                           xFract="0.3254958"
                           y3="1.59947"
                           yFract="0.32609569"
                           z3="8.3167"
                           zFract="0.3488431"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16894"
                           xFract="0.32549666"
                           y3="4.05192"
                           yFract="0.82609467"
                           z3="8.48979"
                           zFract="0.34884306"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.5884"
                           xFract="0.82549598"
                           y3="1.59947"
                           yFract="0.32609569"
                           z3="8.48979"
                           zFract="0.34884306"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99727"
                           xFract="0.82549684"
                           y3="4.05192"
                           yFract="0.82609467"
                           z3="8.66288"
                           zFract="0.34884302"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.47324"
                           xFract="0.81214205"
                           y3="1.5305"
                           yFract="0.31203427"
                           z3="10.47648"
                           zFract="0.43490691"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.8821"
                           xFract="0.81214013"
                           y3="3.98296"
                           yFract="0.81203529"
                           z3="10.64958"
                           zFract="0.43490731"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64491"
                           xFract="0.31214187"
                           y3="1.5305"
                           yFract="0.31203427"
                           z3="10.30339"
                           zFract="0.43490695"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.05378"
                           xFract="0.31214172"
                           y3="3.98296"
                           yFract="0.81203529"
                           z3="10.47648"
                           zFract="0.4349069"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81558"
                           xFract="0.21387773"
                           y3="1.05444"
                           yFract="0.21497642"
                           z3="10.51552"
                           zFract="0.44696804"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22445"
                           xFract="0.21387758"
                           y3="3.5069"
                           yFract="0.71497744"
                           z3="10.68861"
                           zFract="0.44696798"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64391"
                           xFract="0.71387791"
                           y3="1.05444"
                           yFract="0.21497642"
                           z3="10.68861"
                           zFract="0.44696799"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05277"
                           xFract="0.71387599"
                           y3="3.5069"
                           yFract="0.71497744"
                           z3="10.8617"
                           zFract="0.44696796"/>
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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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.22137"
                           xFract="0.14386162"
                           y3="0.70951"
                           yFract="0.14465301"
                           z3="5.88834"
                           zFract="0.24956522"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.63024"
                           xFract="0.14386147"
                           y3="3.16197"
                           yFract="0.64465403"
                           z3="6.06143"
                           zFract="0.24956517"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.0497"
                           xFract="0.6438618"
                           y3="0.70951"
                           yFract="0.14465301"
                           z3="6.06143"
                           zFract="0.24956518"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45857"
                           xFract="0.64386165"
                           y3="3.16197"
                           yFract="0.64465403"
                           z3="6.23452"
                           zFract="0.24956512"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.76017"
                           xFract="0.32549622"
                           y3="1.59964"
                           yFract="0.32613035"
                           z3="8.31679"
                           zFract="0.34884646"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16904"
                           xFract="0.32549606"
                           y3="4.0521"
                           yFract="0.82613137"
                           z3="8.48988"
                           zFract="0.3488464"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.5885"
                           xFract="0.82549639"
                           y3="1.59964"
                           yFract="0.32613035"
                           z3="8.48988"
                           zFract="0.34884641"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99736"
                           xFract="0.82549447"
                           y3="4.0521"
                           yFract="0.82613137"
                           z3="8.66297"
                           zFract="0.34884638"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.47339"
                           xFract="0.81217872"
                           y3="1.5304"
                           yFract="0.31201388"
                           z3="10.47646"
                           zFract="0.4349058"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88225"
                           xFract="0.8121768"
                           y3="3.98286"
                           yFract="0.8120149"
                           z3="10.64955"
                           zFract="0.43490577"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64506"
                           xFract="0.31217854"
                           y3="1.5304"
                           yFract="0.31201388"
                           z3="10.30337"
                           zFract="0.43490585"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.05392"
                           xFract="0.31217662"
                           y3="3.98286"
                           yFract="0.8120149"
                           z3="10.47646"
                           zFract="0.43490582"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81583"
                           xFract="0.21390263"
                           y3="1.05463"
                           yFract="0.21501516"
                           z3="10.51556"
                           zFract="0.44696881"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.2247"
                           xFract="0.21390248"
                           y3="3.50709"
                           yFract="0.71501618"
                           z3="10.68865"
                           zFract="0.44696875"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64416"
                           xFract="0.71390281"
                           y3="1.05463"
                           yFract="0.21501516"
                           z3="10.68865"
                           zFract="0.44696876"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05303"
                           xFract="0.71390266"
                           y3="3.50709"
                           yFract="0.71501618"
                           z3="10.86175"
                           zFract="0.44696914"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <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="1.22149"
                           xFract="0.14389502"
                           y3="0.70939"
                           yFract="0.14462855"
                           z3="5.88776"
                           zFract="0.24954008"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.63036"
                           xFract="0.14389589"
                           y3="3.16184"
                           yFract="0.64462753"
                           z3="6.06085"
                           zFract="0.24954004"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04982"
                           xFract="0.6438952"
                           y3="0.70939"
                           yFract="0.14462855"
                           z3="6.06085"
                           zFract="0.24954004"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45868"
                           xFract="0.64389429"
                           y3="3.16184"
                           yFract="0.64462753"
                           z3="6.23394"
                           zFract="0.24954002"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75985"
                           xFract="0.32549347"
                           y3="1.59911"
                           yFract="0.32602229"
                           z3="8.31623"
                           zFract="0.34882397"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16872"
                           xFract="0.32549332"
                           y3="4.05157"
                           yFract="0.82602331"
                           z3="8.48932"
                           zFract="0.34882391"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58818"
                           xFract="0.82549365"
                           y3="1.59911"
                           yFract="0.32602229"
                           z3="8.48932"
                           zFract="0.34882392"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99705"
                           xFract="0.82549349"
                           y3="4.05157"
                           yFract="0.82602331"
                           z3="8.66241"
                           zFract="0.34882387"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.47271"
                           xFract="0.81204734"
                           y3="1.53051"
                           yFract="0.31203631"
                           z3="10.47685"
                           zFract="0.43492424"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88158"
                           xFract="0.8120482"
                           y3="3.98296"
                           yFract="0.81203529"
                           z3="10.64994"
                           zFract="0.4349242"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64438"
                           xFract="0.31204716"
                           y3="1.53051"
                           yFract="0.31203631"
                           z3="10.30376"
                           zFract="0.43492429"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.05325"
                           xFract="0.31204802"
                           y3="3.98296"
                           yFract="0.81203529"
                           z3="10.47685"
                           zFract="0.43492425"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.8157"
                           xFract="0.21389793"
                           y3="1.05445"
                           yFract="0.21497846"
                           z3="10.51541"
                           zFract="0.44696296"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22457"
                           xFract="0.21389879"
                           y3="3.5069"
                           yFract="0.71497744"
                           z3="10.6885"
                           zFract="0.44696292"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64403"
                           xFract="0.71389811"
                           y3="1.05445"
                           yFract="0.21497846"
                           z3="10.6885"
                           zFract="0.44696292"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.0529"
                           xFract="0.71389897"
                           y3="3.5069"
                           yFract="0.71497744"
                           z3="10.8616"
                           zFract="0.44696331"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.22153"
                           xFract="0.14390717"
                           y3="0.70934"
                           yFract="0.14461835"
                           z3="5.88755"
                           zFract="0.249531"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.6304"
                           xFract="0.14390702"
                           y3="3.1618"
                           yFract="0.64461937"
                           z3="6.06064"
                           zFract="0.24953094"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04986"
                           xFract="0.64390735"
                           y3="0.70934"
                           yFract="0.14461835"
                           z3="6.06064"
                           zFract="0.24953095"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45873"
                           xFract="0.6439072"
                           y3="3.1618"
                           yFract="0.64461937"
                           z3="6.23373"
                           zFract="0.2495309"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75974"
                           xFract="0.32549332"
                           y3="1.59892"
                           yFract="0.32598356"
                           z3="8.31602"
                           zFract="0.3488155"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.1686"
                           xFract="0.32549242"
                           y3="4.05137"
                           yFract="0.82598254"
                           z3="8.48912"
                           zFract="0.34881591"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58806"
                           xFract="0.82549173"
                           y3="1.59892"
                           yFract="0.32598356"
                           z3="8.48912"
                           zFract="0.34881591"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99693"
                           xFract="0.82549259"
                           y3="4.05137"
                           yFract="0.82598254"
                           z3="8.66221"
                           zFract="0.34881587"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.47246"
                           xFract="0.81199908"
                           y3="1.53055"
                           yFract="0.31204446"
                           z3="10.47699"
                           zFract="0.43493088"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88133"
                           xFract="0.81199994"
                           y3="3.9830"
                           yFract="0.81204344"
                           z3="10.65008"
                           zFract="0.43493084"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64413"
                           xFract="0.3119989"
                           y3="1.53055"
                           yFract="0.31204446"
                           z3="10.3039"
                           zFract="0.43493092"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.0530"
                           xFract="0.31199976"
                           y3="3.9830"
                           yFract="0.81204344"
                           z3="10.47699"
                           zFract="0.43493088"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81566"
                           xFract="0.21389797"
                           y3="1.05438"
                           yFract="0.21496419"
                           z3="10.51536"
                           zFract="0.44696102"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22452"
                           xFract="0.21389605"
                           y3="3.50684"
                           yFract="0.71496521"
                           z3="10.68845"
                           zFract="0.44696099"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64399"
                           xFract="0.71389815"
                           y3="1.05438"
                           yFract="0.21496419"
                           z3="10.68845"
                           zFract="0.44696097"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05285"
                           xFract="0.71389623"
                           y3="3.50684"
                           yFract="0.71496521"
                           z3="10.86154"
                           zFract="0.44696094"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.22155"
                           xFract="0.14391274"
                           y3="0.70932"
                           yFract="0.14461427"
                           z3="5.88746"
                           zFract="0.2495271"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.63042"
                           xFract="0.14391259"
                           y3="3.16178"
                           yFract="0.64461529"
                           z3="6.06055"
                           zFract="0.24952704"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04988"
                           xFract="0.64391292"
                           y3="0.70932"
                           yFract="0.14461427"
                           z3="6.06055"
                           zFract="0.24952705"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45874"
                           xFract="0.64391099"
                           y3="3.16178"
                           yFract="0.64461529"
                           z3="6.23364"
                           zFract="0.24952702"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75969"
                           xFract="0.32549362"
                           y3="1.59883"
                           yFract="0.32596521"
                           z3="8.31594"
                           zFract="0.34881232"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16855"
                           xFract="0.3254917"
                           y3="4.05129"
                           yFract="0.82596623"
                           z3="8.48903"
                           zFract="0.34881229"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58801"
                           xFract="0.82549203"
                           y3="1.59883"
                           yFract="0.32596521"
                           z3="8.48903"
                           zFract="0.3488123"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99688"
                           xFract="0.82549188"
                           y3="4.05129"
                           yFract="0.82596623"
                           z3="8.66212"
                           zFract="0.34881224"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.47236"
                           xFract="0.81197937"
                           y3="1.53057"
                           yFract="0.31204854"
                           z3="10.47705"
                           zFract="0.4349337"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88122"
                           xFract="0.81197846"
                           y3="3.98302"
                           yFract="0.81204752"
                           z3="10.65015"
                           zFract="0.43493411"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64403"
                           xFract="0.31197919"
                           y3="1.53057"
                           yFract="0.31204854"
                           z3="10.30396"
                           zFract="0.43493374"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.05289"
                           xFract="0.31197829"
                           y3="3.98302"
                           yFract="0.81204752"
                           z3="10.47705"
                           zFract="0.43493373"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81564"
                           xFract="0.21389748"
                           y3="1.05435"
                           yFract="0.21495807"
                           z3="10.51533"
                           zFract="0.44695982"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.2245"
                           xFract="0.21389556"
                           y3="3.50681"
                           yFract="0.71495909"
                           z3="10.68842"
                           zFract="0.44695979"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64397"
                           xFract="0.71389766"
                           y3="1.05435"
                           yFract="0.21495807"
                           z3="10.68842"
                           zFract="0.44695978"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05283"
                           xFract="0.71389574"
                           y3="3.50681"
                           yFract="0.71495909"
                           z3="10.86152"
                           zFract="0.44696018"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.22154"
                           xFract="0.14390996"
                           y3="0.70933"
                           yFract="0.14461631"
                           z3="5.8875"
                           zFract="0.24952883"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.63041"
                           xFract="0.1439098"
                           y3="3.16179"
                           yFract="0.64461733"
                           z3="6.06059"
                           zFract="0.24952878"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04987"
                           xFract="0.64391013"
                           y3="0.70933"
                           yFract="0.14461631"
                           z3="6.06059"
                           zFract="0.24952879"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45874"
                           xFract="0.64390998"
                           y3="3.16179"
                           yFract="0.64461733"
                           z3="6.23368"
                           zFract="0.24952873"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75971"
                           xFract="0.32549208"
                           y3="1.59888"
                           yFract="0.3259754"
                           z3="8.31598"
                           zFract="0.34881391"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16858"
                           xFract="0.32549294"
                           y3="4.05133"
                           yFract="0.82597438"
                           z3="8.48907"
                           zFract="0.34881387"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58804"
                           xFract="0.82549226"
                           y3="1.59888"
                           yFract="0.3259754"
                           z3="8.48907"
                           zFract="0.34881387"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99691"
                           xFract="0.82549312"
                           y3="4.05133"
                           yFract="0.82597438"
                           z3="8.66216"
                           zFract="0.34881382"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.47241"
                           xFract="0.81198922"
                           y3="1.53056"
                           yFract="0.3120465"
                           z3="10.47702"
                           zFract="0.43493229"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88128"
                           xFract="0.81199009"
                           y3="3.98301"
                           yFract="0.81204548"
                           z3="10.65011"
                           zFract="0.43493225"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64408"
                           xFract="0.31198905"
                           y3="1.53056"
                           yFract="0.3120465"
                           z3="10.30393"
                           zFract="0.43493233"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.05295"
                           xFract="0.31198991"
                           y3="3.98301"
                           yFract="0.81204548"
                           z3="10.47702"
                           zFract="0.43493229"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81565"
                           xFract="0.21389722"
                           y3="1.05437"
                           yFract="0.21496215"
                           z3="10.51535"
                           zFract="0.44696063"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22451"
                           xFract="0.21389631"
                           y3="3.50682"
                           yFract="0.71496113"
                           z3="10.68844"
                           zFract="0.44696061"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64398"
                           xFract="0.7138974"
                           y3="1.05437"
                           yFract="0.21496215"
                           z3="10.68844"
                           zFract="0.44696058"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05284"
                           xFract="0.71389649"
                           y3="3.50682"
                           yFract="0.71496113"
                           z3="10.86153"
                           zFract="0.44696057"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.2214"
                           xFract="0.1439045"
                           y3="0.70914"
                           yFract="0.14457758"
                           z3="5.88761"
                           zFract="0.24953423"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.63027"
                           xFract="0.14390536"
                           y3="3.16159"
                           yFract="0.64457656"
                           z3="6.0607"
                           zFract="0.24953419"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04973"
                           xFract="0.64390468"
                           y3="0.70914"
                           yFract="0.14457758"
                           z3="6.0607"
                           zFract="0.24953419"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.4586"
                           xFract="0.64390554"
                           y3="3.16159"
                           yFract="0.64457656"
                           z3="6.2338"
                           zFract="0.24953458"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.7595"
                           xFract="0.32547425"
                           y3="1.59869"
                           yFract="0.32593666"
                           z3="8.31579"
                           zFract="0.34880656"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16837"
                           xFract="0.32547511"
                           y3="4.05114"
                           yFract="0.82593564"
                           z3="8.48888"
                           zFract="0.34880652"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58783"
                           xFract="0.82547443"
                           y3="1.59869"
                           yFract="0.32593666"
                           z3="8.48888"
                           zFract="0.34880652"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.9967"
                           xFract="0.82547529"
                           y3="4.05114"
                           yFract="0.82593564"
                           z3="8.66197"
                           zFract="0.34880648"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.4723"
                           xFract="0.81196978"
                           y3="1.53056"
                           yFract="0.3120465"
                           z3="10.47698"
                           zFract="0.43493085"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88116"
                           xFract="0.81196887"
                           y3="3.98301"
                           yFract="0.81204548"
                           z3="10.65008"
                           zFract="0.43493127"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64397"
                           xFract="0.3119696"
                           y3="1.53056"
                           yFract="0.3120465"
                           z3="10.30389"
                           zFract="0.4349309"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.05284"
                           xFract="0.31197046"
                           y3="3.98301"
                           yFract="0.81204548"
                           z3="10.47698"
                           zFract="0.43493086"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81546"
                           xFract="0.21387785"
                           y3="1.05423"
                           yFract="0.21493361"
                           z3="10.51536"
                           zFract="0.44696177"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22433"
                           xFract="0.21387769"
                           y3="3.50669"
                           yFract="0.71493463"
                           z3="10.68845"
                           zFract="0.44696172"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64379"
                           xFract="0.71387802"
                           y3="1.05423"
                           yFract="0.21493361"
                           z3="10.68845"
                           zFract="0.44696173"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05266"
                           xFract="0.71387787"
                           y3="3.50669"
                           yFract="0.71493463"
                           z3="10.86154"
                           zFract="0.44696167"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.22099"
                           xFract="0.14389093"
                           y3="0.70856"
                           yFract="0.14445933"
                           z3="5.88795"
                           zFract="0.24955086"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62986"
                           xFract="0.14389179"
                           y3="3.16101"
                           yFract="0.64445831"
                           z3="6.06104"
                           zFract="0.24955082"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04932"
                           xFract="0.6438911"
                           y3="0.70856"
                           yFract="0.14445933"
                           z3="6.06104"
                           zFract="0.24955082"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45819"
                           xFract="0.64389196"
                           y3="3.16101"
                           yFract="0.64445831"
                           z3="6.23413"
                           zFract="0.24955077"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75889"
                           xFract="0.3254243"
                           y3="1.59812"
                           yFract="0.32582045"
                           z3="8.31521"
                           zFract="0.34878404"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16775"
                           xFract="0.32542238"
                           y3="4.05058"
                           yFract="0.82582147"
                           z3="8.48831"
                           zFract="0.34878444"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58722"
                           xFract="0.82542448"
                           y3="1.59812"
                           yFract="0.32582045"
                           z3="8.48831"
                           zFract="0.34878442"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99608"
                           xFract="0.82542256"
                           y3="4.05058"
                           yFract="0.82582147"
                           z3="8.6614"
                           zFract="0.34878439"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.47195"
                           xFract="0.81190689"
                           y3="1.53057"
                           yFract="0.31204854"
                           z3="10.47687"
                           zFract="0.43492702"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88082"
                           xFract="0.81190775"
                           y3="3.98302"
                           yFract="0.81204752"
                           z3="10.64996"
                           zFract="0.43492698"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64362"
                           xFract="0.31190671"
                           y3="1.53057"
                           yFract="0.31204854"
                           z3="10.30378"
                           zFract="0.43492706"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.05249"
                           xFract="0.31190757"
                           y3="3.98302"
                           yFract="0.81204752"
                           z3="10.47687"
                           zFract="0.43492702"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.8149"
                           xFract="0.21381947"
                           y3="1.05383"
                           yFract="0.21485206"
                           z3="10.51541"
                           zFract="0.44696602"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22377"
                           xFract="0.21382033"
                           y3="3.50628"
                           yFract="0.71485104"
                           z3="10.6885"
                           zFract="0.44696598"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64323"
                           xFract="0.71381965"
                           y3="1.05383"
                           yFract="0.21485206"
                           z3="10.6885"
                           zFract="0.44696597"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.0521"
                           xFract="0.71382051"
                           y3="3.50628"
                           yFract="0.71485104"
                           z3="10.86159"
                           zFract="0.44696593"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.22092"
                           xFract="0.14388871"
                           y3="0.70846"
                           yFract="0.14443894"
                           z3="5.88799"
                           zFract="0.24955292"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62979"
                           xFract="0.14388855"
                           y3="3.16092"
                           yFract="0.64443996"
                           z3="6.06108"
                           zFract="0.24955287"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04925"
                           xFract="0.64388888"
                           y3="0.70846"
                           yFract="0.14443894"
                           z3="6.06108"
                           zFract="0.24955288"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45812"
                           xFract="0.64388873"
                           y3="3.16092"
                           yFract="0.64443996"
                           z3="6.23417"
                           zFract="0.24955282"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75876"
                           xFract="0.32541148"
                           y3="1.59802"
                           yFract="0.32580007"
                           z3="8.31518"
                           zFract="0.34878324"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16763"
                           xFract="0.32541132"
                           y3="4.05048"
                           yFract="0.82580109"
                           z3="8.48827"
                           zFract="0.34878318"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58709"
                           xFract="0.82541165"
                           y3="1.59802"
                           yFract="0.32580007"
                           z3="8.48827"
                           zFract="0.34878319"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99596"
                           xFract="0.8254115"
                           y3="4.05048"
                           yFract="0.82580109"
                           z3="8.66136"
                           zFract="0.34878314"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.47184"
                           xFract="0.8118915"
                           y3="1.53053"
                           yFract="0.31204038"
                           z3="10.47682"
                           zFract="0.43492521"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88071"
                           xFract="0.81189237"
                           y3="3.98298"
                           yFract="0.81203936"
                           z3="10.64991"
                           zFract="0.43492517"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64351"
                           xFract="0.31189133"
                           y3="1.53053"
                           yFract="0.31204038"
                           z3="10.30373"
                           zFract="0.43492526"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.05238"
                           xFract="0.31189219"
                           y3="3.98298"
                           yFract="0.81203936"
                           z3="10.47682"
                           zFract="0.43492522"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81486"
                           xFract="0.21381646"
                           y3="1.05379"
                           yFract="0.2148439"
                           z3="10.51541"
                           zFract="0.44696619"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22373"
                           xFract="0.21381631"
                           y3="3.50625"
                           yFract="0.71484492"
                           z3="10.6885"
                           zFract="0.44696613"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64319"
                           xFract="0.71381664"
                           y3="1.05379"
                           yFract="0.2148439"
                           z3="10.6885"
                           zFract="0.44696614"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05206"
                           xFract="0.71381649"
                           y3="3.50625"
                           yFract="0.71484492"
                           z3="10.86159"
                           zFract="0.44696608"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.22071"
                           xFract="0.14388002"
                           y3="0.70818"
                           yFract="0.14438185"
                           z3="5.88813"
                           zFract="0.24955994"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62958"
                           xFract="0.14387986"
                           y3="3.16064"
                           yFract="0.64438287"
                           z3="6.06122"
                           zFract="0.24955988"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04904"
                           xFract="0.64388019"
                           y3="0.70818"
                           yFract="0.14438185"
                           z3="6.06122"
                           zFract="0.24955989"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45791"
                           xFract="0.64388004"
                           y3="3.16064"
                           yFract="0.64438287"
                           z3="6.23431"
                           zFract="0.24955984"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.7584"
                           xFract="0.32537729"
                           y3="1.59773"
                           yFract="0.32574094"
                           z3="8.31506"
                           zFract="0.34877946"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16727"
                           xFract="0.32537815"
                           y3="4.05018"
                           yFract="0.82573992"
                           z3="8.48815"
                           zFract="0.34877942"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58673"
                           xFract="0.82537746"
                           y3="1.59773"
                           yFract="0.32574094"
                           z3="8.48815"
                           zFract="0.34877941"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.9956"
                           xFract="0.82537832"
                           y3="4.05018"
                           yFract="0.82573992"
                           z3="8.66124"
                           zFract="0.34877937"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.4715"
                           xFract="0.8118446"
                           y3="1.5304"
                           yFract="0.31201388"
                           z3="10.47668"
                           zFract="0.43492027"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.88037"
                           xFract="0.81184445"
                           y3="3.98286"
                           yFract="0.8120149"
                           z3="10.64977"
                           zFract="0.43492022"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64317"
                           xFract="0.31184442"
                           y3="1.5304"
                           yFract="0.31201388"
                           z3="10.30359"
                           zFract="0.43492032"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.05204"
                           xFract="0.31184427"
                           y3="3.98286"
                           yFract="0.8120149"
                           z3="10.47668"
                           zFract="0.43492026"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81474"
                           xFract="0.21380642"
                           y3="1.05368"
                           yFract="0.21482147"
                           z3="10.5154"
                           zFract="0.44696624"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22361"
                           xFract="0.21380728"
                           y3="3.50613"
                           yFract="0.71482046"
                           z3="10.68849"
                           zFract="0.4469662"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64307"
                           xFract="0.7138066"
                           y3="1.05368"
                           yFract="0.21482147"
                           z3="10.68849"
                           zFract="0.44696619"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05194"
                           xFract="0.71380746"
                           y3="3.50613"
                           yFract="0.71482046"
                           z3="10.86158"
                           zFract="0.44696615"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.2203"
                           xFract="0.14386339"
                           y3="0.70763"
                           yFract="0.14426972"
                           z3="5.88839"
                           zFract="0.24957307"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62917"
                           xFract="0.14386425"
                           y3="3.16008"
                           yFract="0.6442687"
                           z3="6.06149"
                           zFract="0.24957346"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04863"
                           xFract="0.64386357"
                           y3="0.70763"
                           yFract="0.14426972"
                           z3="6.06149"
                           zFract="0.24957346"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.4575"
                           xFract="0.64386443"
                           y3="3.16008"
                           yFract="0.6442687"
                           z3="6.23458"
                           zFract="0.24957342"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75767"
                           xFract="0.32530815"
                           y3="1.59714"
                           yFract="0.32562065"
                           z3="8.31482"
                           zFract="0.34877194"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16654"
                           xFract="0.32530901"
                           y3="4.04959"
                           yFract="0.82561963"
                           z3="8.48791"
                           zFract="0.3487719"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.5860"
                           xFract="0.82530833"
                           y3="1.59714"
                           yFract="0.32562065"
                           z3="8.48791"
                           zFract="0.34877189"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99486"
                           xFract="0.82530742"
                           y3="4.04959"
                           yFract="0.82561963"
                           z3="8.6610"
                           zFract="0.34877188"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.47081"
                           xFract="0.81174801"
                           y3="1.53015"
                           yFract="0.31196291"
                           z3="10.4764"
                           zFract="0.4349104"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87968"
                           xFract="0.81174786"
                           y3="3.98261"
                           yFract="0.81196393"
                           z3="10.6495"
                           zFract="0.43491078"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64248"
                           xFract="0.31174783"
                           y3="1.53015"
                           yFract="0.31196291"
                           z3="10.30331"
                           zFract="0.43491045"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.05135"
                           xFract="0.31174768"
                           y3="3.98261"
                           yFract="0.81196393"
                           z3="10.4764"
                           zFract="0.43491039"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81449"
                           xFract="0.21378558"
                           y3="1.05345"
                           yFract="0.21477458"
                           z3="10.51538"
                           zFract="0.44696639"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22336"
                           xFract="0.21378543"
                           y3="3.50591"
                           yFract="0.7147756"
                           z3="10.68847"
                           zFract="0.44696633"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64282"
                           xFract="0.71378576"
                           y3="1.05345"
                           yFract="0.21477458"
                           z3="10.68847"
                           zFract="0.44696634"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05169"
                           xFract="0.71378561"
                           y3="3.50591"
                           yFract="0.7147756"
                           z3="10.86157"
                           zFract="0.44696672"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.22014"
                           xFract="0.14385745"
                           y3="0.70741"
                           yFract="0.14422487"
                           z3="5.8885"
                           zFract="0.24957857"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.6290"
                           xFract="0.14385654"
                           y3="3.15986"
                           yFract="0.64422385"
                           z3="6.06159"
                           zFract="0.24957856"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04847"
                           xFract="0.64385763"
                           y3="0.70741"
                           yFract="0.14422487"
                           z3="6.06159"
                           zFract="0.24957853"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45733"
                           xFract="0.64385672"
                           y3="3.15986"
                           yFract="0.64422385"
                           z3="6.23468"
                           zFract="0.24957851"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75738"
                           xFract="0.32528126"
                           y3="1.5969"
                           yFract="0.32557172"
                           z3="8.31473"
                           zFract="0.34876919"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16625"
                           xFract="0.3252811"
                           y3="4.04936"
                           yFract="0.82557274"
                           z3="8.48782"
                           zFract="0.34876913"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58571"
                           xFract="0.82528144"
                           y3="1.5969"
                           yFract="0.32557172"
                           z3="8.48782"
                           zFract="0.34876914"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99457"
                           xFract="0.82527951"
                           y3="4.04936"
                           yFract="0.82557274"
                           z3="8.66091"
                           zFract="0.34876911"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.47054"
                           xFract="0.81171043"
                           y3="1.53005"
                           yFract="0.31194252"
                           z3="10.47629"
                           zFract="0.43490653"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87941"
                           xFract="0.81171028"
                           y3="3.98251"
                           yFract="0.81194354"
                           z3="10.64939"
                           zFract="0.4349069"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64221"
                           xFract="0.31171026"
                           y3="1.53005"
                           yFract="0.31194252"
                           z3="10.3032"
                           zFract="0.43490657"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.05108"
                           xFract="0.3117101"
                           y3="3.98251"
                           yFract="0.81194354"
                           z3="10.47629"
                           zFract="0.43490652"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.8144"
                           xFract="0.21377881"
                           y3="1.05336"
                           yFract="0.21475623"
                           z3="10.51538"
                           zFract="0.44696676"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22327"
                           xFract="0.21377866"
                           y3="3.50582"
                           yFract="0.71475725"
                           z3="10.68847"
                           zFract="0.44696671"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64273"
                           xFract="0.71377899"
                           y3="1.05336"
                           yFract="0.21475623"
                           z3="10.68847"
                           zFract="0.44696672"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05159"
                           xFract="0.71377707"
                           y3="3.50582"
                           yFract="0.71475725"
                           z3="10.86156"
                           zFract="0.44696669"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.22001"
                           xFract="0.14385478"
                           y3="0.70721"
                           yFract="0.14418409"
                           z3="5.88851"
                           zFract="0.24957965"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62888"
                           xFract="0.14385463"
                           y3="3.15967"
                           yFract="0.64418511"
                           z3="6.0616"
                           zFract="0.2495796"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04834"
                           xFract="0.64385496"
                           y3="0.70721"
                           yFract="0.14418409"
                           z3="6.0616"
                           zFract="0.24957961"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45721"
                           xFract="0.6438548"
                           y3="3.15967"
                           yFract="0.64418511"
                           z3="6.23469"
                           zFract="0.24957955"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75703"
                           xFract="0.32524477"
                           y3="1.59665"
                           yFract="0.32552075"
                           z3="8.31474"
                           zFract="0.34877093"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.1659"
                           xFract="0.32524564"
                           y3="4.0491"
                           yFract="0.82551973"
                           z3="8.48783"
                           zFract="0.34877089"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58536"
                           xFract="0.82524495"
                           y3="1.59665"
                           yFract="0.32552075"
                           z3="8.48783"
                           zFract="0.34877088"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99423"
                           xFract="0.82524581"
                           y3="4.0491"
                           yFract="0.82551973"
                           z3="8.66092"
                           zFract="0.34877084"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.47037"
                           xFract="0.81168749"
                           y3="1.52998"
                           yFract="0.31192825"
                           z3="10.47615"
                           zFract="0.43490105"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87923"
                           xFract="0.81168658"
                           y3="3.98243"
                           yFract="0.81192723"
                           z3="10.64924"
                           zFract="0.43490103"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64204"
                           xFract="0.31168731"
                           y3="1.52998"
                           yFract="0.31192825"
                           z3="10.30306"
                           zFract="0.43490109"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.0509"
                           xFract="0.31168641"
                           y3="3.98243"
                           yFract="0.81192723"
                           z3="10.47615"
                           zFract="0.43490108"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81422"
                           xFract="0.21376019"
                           y3="1.05323"
                           yFract="0.21472973"
                           z3="10.51538"
                           zFract="0.44696744"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22309"
                           xFract="0.21376106"
                           y3="3.50568"
                           yFract="0.71472871"
                           z3="10.68847"
                           zFract="0.4469674"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64255"
                           xFract="0.71376037"
                           y3="1.05323"
                           yFract="0.21472973"
                           z3="10.68847"
                           zFract="0.44696739"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05141"
                           xFract="0.71375946"
                           y3="3.50568"
                           yFract="0.71472871"
                           z3="10.86156"
                           zFract="0.44696738"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21964"
                           xFract="0.14384827"
                           y3="0.70663"
                           yFract="0.14406584"
                           z3="5.88854"
                           zFract="0.24958281"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62851"
                           xFract="0.14384812"
                           y3="3.15909"
                           yFract="0.64406686"
                           z3="6.06163"
                           zFract="0.24958275"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04797"
                           xFract="0.64384845"
                           y3="0.70663"
                           yFract="0.14406584"
                           z3="6.06163"
                           zFract="0.24958276"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45684"
                           xFract="0.6438483"
                           y3="3.15909"
                           yFract="0.64406686"
                           z3="6.23473"
                           zFract="0.24958314"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75599"
                           xFract="0.32513912"
                           y3="1.59588"
                           yFract="0.32536377"
                           z3="8.31479"
                           zFract="0.348777"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16485"
                           xFract="0.32513821"
                           y3="4.04833"
                           yFract="0.82536275"
                           z3="8.48788"
                           zFract="0.34877699"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58432"
                           xFract="0.8251393"
                           y3="1.59588"
                           yFract="0.32536377"
                           z3="8.48788"
                           zFract="0.34877696"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.99318"
                           xFract="0.82513839"
                           y3="4.04833"
                           yFract="0.82536275"
                           z3="8.66097"
                           zFract="0.34877694"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46984"
                           xFract="0.81161817"
                           y3="1.52974"
                           yFract="0.31187932"
                           z3="10.47572"
                           zFract="0.43488427"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.8787"
                           xFract="0.81161625"
                           y3="3.9822"
                           yFract="0.81188034"
                           z3="10.64881"
                           zFract="0.43488424"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64151"
                           xFract="0.31161799"
                           y3="1.52974"
                           yFract="0.31187932"
                           z3="10.30263"
                           zFract="0.43488432"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.05037"
                           xFract="0.31161607"
                           y3="3.9822"
                           yFract="0.81188034"
                           z3="10.47572"
                           zFract="0.43488429"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81368"
                           xFract="0.21370535"
                           y3="1.05283"
                           yFract="0.21464818"
                           z3="10.51538"
                           zFract="0.44696947"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22254"
                           xFract="0.21370445"
                           y3="3.50528"
                           yFract="0.71464716"
                           z3="10.68847"
                           zFract="0.44696946"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64201"
                           xFract="0.71370553"
                           y3="1.05283"
                           yFract="0.21464818"
                           z3="10.68847"
                           zFract="0.44696943"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05087"
                           xFract="0.71370462"
                           y3="3.50528"
                           yFract="0.71464716"
                           z3="10.86156"
                           zFract="0.44696941"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.2189"
                           xFract="0.14383526"
                           y3="0.70547"
                           yFract="0.14382935"
                           z3="5.88861"
                           zFract="0.24958955"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62777"
                           xFract="0.14383612"
                           y3="3.15792"
                           yFract="0.64382833"
                           z3="6.0617"
                           zFract="0.24958951"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04723"
                           xFract="0.64383544"
                           y3="0.70547"
                           yFract="0.14382935"
                           z3="6.0617"
                           zFract="0.2495895"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.4561"
                           xFract="0.6438363"
                           y3="3.15792"
                           yFract="0.64382833"
                           z3="6.23479"
                           zFract="0.24958946"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.7539"
                           xFract="0.32492604"
                           y3="1.59434"
                           yFract="0.3250498"
                           z3="8.31488"
                           zFract="0.34878875"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16277"
                           xFract="0.32492589"
                           y3="4.0468"
                           yFract="0.82505082"
                           z3="8.48797"
                           zFract="0.34878869"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58223"
                           xFract="0.82492622"
                           y3="1.59434"
                           yFract="0.3250498"
                           z3="8.48797"
                           zFract="0.3487887"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.9911"
                           xFract="0.82492606"
                           y3="4.0468"
                           yFract="0.82505082"
                           z3="8.66106"
                           zFract="0.34878865"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46878"
                           xFract="0.8114775"
                           y3="1.52928"
                           yFract="0.31178554"
                           z3="10.47487"
                           zFract="0.43485112"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87764"
                           xFract="0.81147659"
                           y3="3.98173"
                           yFract="0.81178452"
                           z3="10.64796"
                           zFract="0.43485111"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64045"
                           xFract="0.31147732"
                           y3="1.52928"
                           yFract="0.31178554"
                           z3="10.30178"
                           zFract="0.43485117"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04932"
                           xFract="0.31147818"
                           y3="3.98173"
                           yFract="0.81178452"
                           z3="10.47487"
                           zFract="0.43485113"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81259"
                           xFract="0.21359391"
                           y3="1.05203"
                           yFract="0.21448508"
                           z3="10.51538"
                           zFract="0.44697357"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22146"
                           xFract="0.21359375"
                           y3="3.50449"
                           yFract="0.7144861"
                           z3="10.68847"
                           zFract="0.44697351"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64092"
                           xFract="0.71359408"
                           y3="1.05203"
                           yFract="0.21448508"
                           z3="10.68847"
                           zFract="0.44697352"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.04979"
                           xFract="0.71359393"
                           y3="3.50449"
                           yFract="0.7144861"
                           z3="10.86156"
                           zFract="0.44697347"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21856"
                           xFract="0.1438239"
                           y3="0.70499"
                           yFract="0.14373149"
                           z3="5.88839"
                           zFract="0.24958169"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62743"
                           xFract="0.14382375"
                           y3="3.15745"
                           yFract="0.6437325"
                           z3="6.06148"
                           zFract="0.24958164"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04689"
                           xFract="0.64382408"
                           y3="0.70499"
                           yFract="0.14373149"
                           z3="6.06148"
                           zFract="0.24958165"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45576"
                           xFract="0.64382392"
                           y3="3.15745"
                           yFract="0.6437325"
                           z3="6.23458"
                           zFract="0.24958202"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.75279"
                           xFract="0.32480293"
                           y3="1.59362"
                           yFract="0.32490301"
                           z3="8.31468"
                           zFract="0.34878415"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.16166"
                           xFract="0.32480379"
                           y3="4.04607"
                           yFract="0.82490199"
                           z3="8.48777"
                           zFract="0.34878411"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.58112"
                           xFract="0.82480311"
                           y3="1.59362"
                           yFract="0.32490301"
                           z3="8.48777"
                           zFract="0.34878411"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.98999"
                           xFract="0.82480397"
                           y3="4.04607"
                           yFract="0.82490199"
                           z3="8.66086"
                           zFract="0.34878407"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46856"
                           xFract="0.81146501"
                           y3="1.52902"
                           yFract="0.31173253"
                           z3="10.47487"
                           zFract="0.4348521"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87742"
                           xFract="0.81146309"
                           y3="3.98148"
                           yFract="0.81173355"
                           z3="10.64797"
                           zFract="0.4348525"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64023"
                           xFract="0.31146483"
                           y3="1.52902"
                           yFract="0.31173253"
                           z3="10.30178"
                           zFract="0.43485215"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04909"
                           xFract="0.31146291"
                           y3="3.98148"
                           yFract="0.81173355"
                           z3="10.47487"
                           zFract="0.43485212"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81211"
                           xFract="0.21354256"
                           y3="1.0517"
                           yFract="0.2144178"
                           z3="10.51534"
                           zFract="0.44697362"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22098"
                           xFract="0.21354343"
                           y3="3.50415"
                           yFract="0.71441678"
                           z3="10.68843"
                           zFract="0.44697357"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64044"
                           xFract="0.71354274"
                           y3="1.0517"
                           yFract="0.2144178"
                           z3="10.68843"
                           zFract="0.44697357"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.04931"
                           xFract="0.7135436"
                           y3="3.50415"
                           yFract="0.71441678"
                           z3="10.86153"
                           zFract="0.44697396"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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>
                  </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="1.21754"
                           xFract="0.14378881"
                           y3="0.70356"
                           yFract="0.14343994"
                           z3="5.88775"
                           zFract="0.24955898"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62641"
                           xFract="0.14378865"
                           y3="3.15602"
                           yFract="0.64344096"
                           z3="6.06084"
                           zFract="0.24955892"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04587"
                           xFract="0.64378899"
                           y3="0.70356"
                           yFract="0.14343994"
                           z3="6.06084"
                           zFract="0.24955893"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45474"
                           xFract="0.64378883"
                           y3="3.15602"
                           yFract="0.64344096"
                           z3="6.23393"
                           zFract="0.24955888"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74947"
                           xFract="0.32443741"
                           y3="1.59144"
                           yFract="0.32445855"
                           z3="8.31409"
                           zFract="0.34877081"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15834"
                           xFract="0.32443827"
                           y3="4.04389"
                           yFract="0.82445753"
                           z3="8.48718"
                           zFract="0.34877077"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.5778"
                           xFract="0.82443758"
                           y3="1.59144"
                           yFract="0.32445855"
                           z3="8.48718"
                           zFract="0.34877076"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.98667"
                           xFract="0.82443845"
                           y3="4.04389"
                           yFract="0.82445753"
                           z3="8.66027"
                           zFract="0.34877072"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46789"
                           xFract="0.81142273"
                           y3="1.52827"
                           yFract="0.31157962"
                           z3="10.4749"
                           zFract="0.43485631"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87676"
                           xFract="0.81142258"
                           y3="3.98073"
                           yFract="0.81158064"
                           z3="10.64799"
                           zFract="0.43485625"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.63956"
                           xFract="0.31142255"
                           y3="1.52827"
                           yFract="0.31157962"
                           z3="10.30181"
                           zFract="0.43485635"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04843"
                           xFract="0.3114224"
                           y3="3.98073"
                           yFract="0.81158064"
                           z3="10.4749"
                           zFract="0.4348563"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81066"
                           xFract="0.2133888"
                           y3="1.05069"
                           yFract="0.21421188"
                           z3="10.51524"
                           zFract="0.44697467"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.21953"
                           xFract="0.21338966"
                           y3="3.50314"
                           yFract="0.71421086"
                           z3="10.68833"
                           zFract="0.44697463"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.63899"
                           xFract="0.71338898"
                           y3="1.05069"
                           yFract="0.21421188"
                           z3="10.68833"
                           zFract="0.44697463"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.04786"
                           xFract="0.71338984"
                           y3="3.50314"
                           yFract="0.71421086"
                           z3="10.86142"
                           zFract="0.44697459"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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>
                  </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="1.2170"
                           xFract="0.14375123"
                           y3="0.70299"
                           yFract="0.14332373"
                           z3="5.88725"
                           zFract="0.24953971"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62586"
                           xFract="0.14374931"
                           y3="3.15545"
                           yFract="0.64332475"
                           z3="6.06034"
                           zFract="0.24953969"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04532"
                           xFract="0.64374964"
                           y3="0.70299"
                           yFract="0.14332373"
                           z3="6.06034"
                           zFract="0.2495397"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45419"
                           xFract="0.64374949"
                           y3="3.15545"
                           yFract="0.64332475"
                           z3="6.23343"
                           zFract="0.24953964"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74789"
                           xFract="0.32426473"
                           y3="1.59039"
                           yFract="0.32424448"
                           z3="8.3135"
                           zFract="0.34875114"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15676"
                           xFract="0.32426559"
                           y3="4.04284"
                           yFract="0.82424346"
                           z3="8.48659"
                           zFract="0.3487511"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57622"
                           xFract="0.8242649"
                           y3="1.59039"
                           yFract="0.32424448"
                           z3="8.48659"
                           zFract="0.3487511"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.98509"
                           xFract="0.82426576"
                           y3="4.04284"
                           yFract="0.82424346"
                           z3="8.65968"
                           zFract="0.34875105"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46743"
                           xFract="0.81138"
                           y3="1.52789"
                           yFract="0.31150215"
                           z3="10.47539"
                           zFract="0.43487923"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.8763"
                           xFract="0.81138086"
                           y3="3.98034"
                           yFract="0.81150113"
                           z3="10.64848"
                           zFract="0.43487919"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.6391"
                           xFract="0.31137983"
                           y3="1.52789"
                           yFract="0.31150215"
                           z3="10.3023"
                           zFract="0.43487927"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04797"
                           xFract="0.31138069"
                           y3="3.98034"
                           yFract="0.81150113"
                           z3="10.47539"
                           zFract="0.43487923"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81068"
                           xFract="0.21340249"
                           y3="1.05059"
                           yFract="0.21419149"
                           z3="10.51511"
                           zFract="0.44696917"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.21955"
                           xFract="0.21340234"
                           y3="3.50305"
                           yFract="0.71419251"
                           z3="10.6882"
                           zFract="0.44696911"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.63901"
                           xFract="0.71340267"
                           y3="1.05059"
                           yFract="0.21419149"
                           z3="10.6882"
                           zFract="0.44696912"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.04788"
                           xFract="0.71340252"
                           y3="3.50305"
                           yFract="0.71419251"
                           z3="10.86129"
                           zFract="0.44696907"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21637"
                           xFract="0.14370587"
                           y3="0.70234"
                           yFract="0.14319121"
                           z3="5.88667"
                           zFract="0.24951736"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62524"
                           xFract="0.14370572"
                           y3="3.1548"
                           yFract="0.64319223"
                           z3="6.05976"
                           zFract="0.24951731"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.0447"
                           xFract="0.64370605"
                           y3="0.70234"
                           yFract="0.14319121"
                           z3="6.05976"
                           zFract="0.24951732"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45357"
                           xFract="0.64370589"
                           y3="3.1548"
                           yFract="0.64319223"
                           z3="6.23286"
                           zFract="0.24951769"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.7461"
                           xFract="0.32407117"
                           y3="1.58918"
                           yFract="0.32399779"
                           z3="8.31283"
                           zFract="0.34872883"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15497"
                           xFract="0.32407101"
                           y3="4.04164"
                           yFract="0.82399881"
                           z3="8.48592"
                           zFract="0.34872877"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57443"
                           xFract="0.82407134"
                           y3="1.58918"
                           yFract="0.32399779"
                           z3="8.48592"
                           zFract="0.34872878"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.9833"
                           xFract="0.82407119"
                           y3="4.04164"
                           yFract="0.82399881"
                           z3="8.65901"
                           zFract="0.34872872"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.4669"
                           xFract="0.81133099"
                           y3="1.52745"
                           yFract="0.31141244"
                           z3="10.47596"
                           zFract="0.43490587"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87577"
                           xFract="0.81133084"
                           y3="3.97991"
                           yFract="0.81141346"
                           z3="10.64905"
                           zFract="0.43490582"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.63857"
                           xFract="0.31133082"
                           y3="1.52745"
                           yFract="0.31141244"
                           z3="10.30286"
                           zFract="0.43490549"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04744"
                           xFract="0.31133066"
                           y3="3.97991"
                           yFract="0.81141346"
                           z3="10.47596"
                           zFract="0.43490586"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.8107"
                           xFract="0.2134172"
                           y3="1.05048"
                           yFract="0.21416907"
                           z3="10.51496"
                           zFract="0.44696282"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.21957"
                           xFract="0.21341705"
                           y3="3.50294"
                           yFract="0.71417009"
                           z3="10.68805"
                           zFract="0.44696276"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.63903"
                           xFract="0.71341738"
                           y3="1.05048"
                           yFract="0.21416907"
                           z3="10.68805"
                           zFract="0.44696277"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.0479"
                           xFract="0.71341722"
                           y3="3.50294"
                           yFract="0.71417009"
                           z3="10.86114"
                           zFract="0.44696271"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <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="1.21608"
                           xFract="0.14368304"
                           y3="0.70206"
                           yFract="0.14313412"
                           z3="5.88638"
                           zFract="0.24950605"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62495"
                           xFract="0.14368289"
                           y3="3.15452"
                           yFract="0.64313514"
                           z3="6.05947"
                           zFract="0.249506"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04441"
                           xFract="0.64368322"
                           y3="0.70206"
                           yFract="0.14313412"
                           z3="6.05947"
                           zFract="0.24950601"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45328"
                           xFract="0.64368306"
                           y3="3.15452"
                           yFract="0.64313514"
                           z3="6.23256"
                           zFract="0.24950595"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74524"
                           xFract="0.32397601"
                           y3="1.58862"
                           yFract="0.32388362"
                           z3="8.31257"
                           zFract="0.34872074"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15411"
                           xFract="0.32397687"
                           y3="4.04107"
                           yFract="0.8238826"
                           z3="8.48566"
                           zFract="0.3487207"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57357"
                           xFract="0.82397618"
                           y3="1.58862"
                           yFract="0.32388362"
                           z3="8.48566"
                           zFract="0.34872069"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.98244"
                           xFract="0.82397704"
                           y3="4.04107"
                           yFract="0.8238826"
                           z3="8.65875"
                           zFract="0.34872065"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46689"
                           xFract="0.81133938"
                           y3="1.52735"
                           yFract="0.31139205"
                           z3="10.47613"
                           zFract="0.43491338"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87575"
                           xFract="0.81133847"
                           y3="3.9798"
                           yFract="0.81139103"
                           z3="10.64923"
                           zFract="0.4349138"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.63856"
                           xFract="0.3113392"
                           y3="1.52735"
                           yFract="0.31139205"
                           z3="10.30304"
                           zFract="0.43491343"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04743"
                           xFract="0.31134007"
                           y3="3.9798"
                           yFract="0.81139103"
                           z3="10.47613"
                           zFract="0.43491339"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81063"
                           xFract="0.21341396"
                           y3="1.05039"
                           yFract="0.21415072"
                           z3="10.51495"
                           zFract="0.44696271"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.2195"
                           xFract="0.21341381"
                           y3="3.50285"
                           yFract="0.71415174"
                           z3="10.68804"
                           zFract="0.44696265"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.63896"
                           xFract="0.71341414"
                           y3="1.05039"
                           yFract="0.21415072"
                           z3="10.68804"
                           zFract="0.44696266"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.04782"
                           xFract="0.71341222"
                           y3="3.50285"
                           yFract="0.71415174"
                           z3="10.86113"
                           zFract="0.44696263"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21575"
                           xFract="0.14365619"
                           y3="0.70175"
                           yFract="0.14307092"
                           z3="5.88604"
                           zFract="0.24949274"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62462"
                           xFract="0.14365603"
                           y3="3.15421"
                           yFract="0.64307194"
                           z3="6.05914"
                           zFract="0.24949311"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04408"
                           xFract="0.64365636"
                           y3="0.70175"
                           yFract="0.14307092"
                           z3="6.05914"
                           zFract="0.24949312"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45295"
                           xFract="0.64365621"
                           y3="3.15421"
                           yFract="0.64307194"
                           z3="6.23223"
                           zFract="0.24949307"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74429"
                           xFract="0.32387204"
                           y3="1.58799"
                           yFract="0.32375518"
                           z3="8.31229"
                           zFract="0.34871214"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15316"
                           xFract="0.32387189"
                           y3="4.04045"
                           yFract="0.8237562"
                           z3="8.48538"
                           zFract="0.34871208"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57262"
                           xFract="0.82387222"
                           y3="1.58799"
                           yFract="0.32375518"
                           z3="8.48538"
                           zFract="0.34871209"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.98149"
                           xFract="0.82387207"
                           y3="4.04045"
                           yFract="0.8237562"
                           z3="8.65847"
                           zFract="0.34871203"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46687"
                           xFract="0.81134803"
                           y3="1.52723"
                           yFract="0.31136759"
                           z3="10.47633"
                           zFract="0.43492224"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87574"
                           xFract="0.81134889"
                           y3="3.97968"
                           yFract="0.81136657"
                           z3="10.64942"
                           zFract="0.4349222"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.63854"
                           xFract="0.31134786"
                           y3="1.52723"
                           yFract="0.31136759"
                           z3="10.30324"
                           zFract="0.43492229"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04741"
                           xFract="0.31134872"
                           y3="3.97968"
                           yFract="0.81136657"
                           z3="10.47633"
                           zFract="0.43492225"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81054"
                           xFract="0.21340821"
                           y3="1.05029"
                           yFract="0.21413033"
                           z3="10.51493"
                           zFract="0.44696223"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.21941"
                           xFract="0.21340907"
                           y3="3.50274"
                           yFract="0.71412931"
                           z3="10.68802"
                           zFract="0.44696219"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.63887"
                           xFract="0.71340839"
                           y3="1.05029"
                           yFract="0.21413033"
                           z3="10.68802"
                           zFract="0.44696219"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.04774"
                           xFract="0.71340925"
                           y3="3.50274"
                           yFract="0.71412931"
                           z3="10.86111"
                           zFract="0.44696215"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21569"
                           xFract="0.14364964"
                           y3="0.70171"
                           yFract="0.14306277"
                           z3="5.88598"
                           zFract="0.24949037"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62456"
                           xFract="0.14364949"
                           y3="3.15417"
                           yFract="0.64306379"
                           z3="6.05907"
                           zFract="0.24949032"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04402"
                           xFract="0.64364982"
                           y3="0.70171"
                           yFract="0.14306277"
                           z3="6.05907"
                           zFract="0.24949033"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45289"
                           xFract="0.64364966"
                           y3="3.15417"
                           yFract="0.64306379"
                           z3="6.23216"
                           zFract="0.24949027"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74418"
                           xFract="0.32386072"
                           y3="1.58791"
                           yFract="0.32373887"
                           z3="8.31234"
                           zFract="0.3487147"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15305"
                           xFract="0.32386158"
                           y3="4.04036"
                           yFract="0.82373785"
                           z3="8.48543"
                           zFract="0.34871466"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57251"
                           xFract="0.8238609"
                           y3="1.58791"
                           yFract="0.32373887"
                           z3="8.48543"
                           zFract="0.34871466"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.98138"
                           xFract="0.82386176"
                           y3="4.04036"
                           yFract="0.82373785"
                           z3="8.65852"
                           zFract="0.34871462"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.4671"
                           xFract="0.81137549"
                           y3="1.52736"
                           yFract="0.31139409"
                           z3="10.47621"
                           zFract="0.43491626"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87597"
                           xFract="0.81137534"
                           y3="3.97982"
                           yFract="0.81139511"
                           z3="10.6493"
                           zFract="0.43491621"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.63878"
                           xFract="0.31137708"
                           y3="1.52736"
                           yFract="0.31139409"
                           z3="10.30312"
                           zFract="0.43491628"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04764"
                           xFract="0.31137516"
                           y3="3.97982"
                           yFract="0.81139511"
                           z3="10.47621"
                           zFract="0.43491625"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81043"
                           xFract="0.21339587"
                           y3="1.05022"
                           yFract="0.21411606"
                           z3="10.51502"
                           zFract="0.44696651"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.2193"
                           xFract="0.21339673"
                           y3="3.50267"
                           yFract="0.71411504"
                           z3="10.68811"
                           zFract="0.44696647"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.63876"
                           xFract="0.71339605"
                           y3="1.05022"
                           yFract="0.21411606"
                           z3="10.68811"
                           zFract="0.44696647"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.04763"
                           xFract="0.71339691"
                           y3="3.50267"
                           yFract="0.71411504"
                           z3="10.8612"
                           zFract="0.44696643"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21565"
                           xFract="0.1436446"
                           y3="0.70169"
                           yFract="0.14305869"
                           z3="5.88593"
                           zFract="0.24948835"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62451"
                           xFract="0.14364369"
                           y3="3.15414"
                           yFract="0.64305767"
                           z3="6.05902"
                           zFract="0.24948834"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04398"
                           xFract="0.64364478"
                           y3="0.70169"
                           yFract="0.14305869"
                           z3="6.05902"
                           zFract="0.24948831"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45284"
                           xFract="0.64364387"
                           y3="3.15414"
                           yFract="0.64305767"
                           z3="6.23211"
                           zFract="0.24948829"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.7441"
                           xFract="0.32385267"
                           y3="1.58785"
                           yFract="0.32372663"
                           z3="8.31237"
                           zFract="0.3487163"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15297"
                           xFract="0.32385252"
                           y3="4.04031"
                           yFract="0.82372765"
                           z3="8.48547"
                           zFract="0.34871668"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57243"
                           xFract="0.82385285"
                           y3="1.58785"
                           yFract="0.32372663"
                           z3="8.48547"
                           zFract="0.34871669"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.9813"
                           xFract="0.8238527"
                           y3="4.04031"
                           yFract="0.82372765"
                           z3="8.65856"
                           zFract="0.34871663"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46726"
                           xFract="0.81139463"
                           y3="1.52745"
                           yFract="0.31141244"
                           z3="10.47613"
                           zFract="0.43491225"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87613"
                           xFract="0.81139448"
                           y3="3.97991"
                           yFract="0.81141346"
                           z3="10.64922"
                           zFract="0.4349122"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.63893"
                           xFract="0.31139446"
                           y3="1.52745"
                           yFract="0.31141244"
                           z3="10.30304"
                           zFract="0.4349123"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.0478"
                           xFract="0.3113943"
                           y3="3.97991"
                           yFract="0.81141346"
                           z3="10.47613"
                           zFract="0.43491224"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81035"
                           xFract="0.21338681"
                           y3="1.05017"
                           yFract="0.21410587"
                           z3="10.51507"
                           zFract="0.44696895"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.21922"
                           xFract="0.21338665"
                           y3="3.50263"
                           yFract="0.71410688"
                           z3="10.68816"
                           zFract="0.4469689"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.63868"
                           xFract="0.71338698"
                           y3="1.05017"
                           yFract="0.21410587"
                           z3="10.68816"
                           zFract="0.44696891"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.04755"
                           xFract="0.71338683"
                           y3="3.50263"
                           yFract="0.71410688"
                           z3="10.86125"
                           zFract="0.44696885"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21556"
                           xFract="0.14363478"
                           y3="0.70163"
                           yFract="0.14304646"
                           z3="5.88584"
                           zFract="0.2494848"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62443"
                           xFract="0.14363463"
                           y3="3.15409"
                           yFract="0.64304748"
                           z3="6.05894"
                           zFract="0.24948518"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04389"
                           xFract="0.64363496"
                           y3="0.70163"
                           yFract="0.14304646"
                           z3="6.05894"
                           zFract="0.24948519"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45276"
                           xFract="0.64363481"
                           y3="3.15409"
                           yFract="0.64304748"
                           z3="6.23203"
                           zFract="0.24948513"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74395"
                           xFract="0.32383733"
                           y3="1.58774"
                           yFract="0.32370421"
                           z3="8.31244"
                           zFract="0.34871988"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15282"
                           xFract="0.32383717"
                           y3="4.0402"
                           yFract="0.82370523"
                           z3="8.48553"
                           zFract="0.34871983"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57228"
                           xFract="0.8238375"
                           y3="1.58774"
                           yFract="0.32370421"
                           z3="8.48553"
                           zFract="0.34871984"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.98115"
                           xFract="0.82383735"
                           y3="4.0402"
                           yFract="0.82370523"
                           z3="8.65862"
                           zFract="0.34871978"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46757"
                           xFract="0.81143217"
                           y3="1.52762"
                           yFract="0.3114471"
                           z3="10.47597"
                           zFract="0.43490428"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87644"
                           xFract="0.81143202"
                           y3="3.98008"
                           yFract="0.81144812"
                           z3="10.64906"
                           zFract="0.43490422"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.63924"
                           xFract="0.311432"
                           y3="1.52762"
                           yFract="0.3114471"
                           z3="10.30288"
                           zFract="0.43490432"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04811"
                           xFract="0.31143184"
                           y3="3.98008"
                           yFract="0.81144812"
                           z3="10.47597"
                           zFract="0.43490427"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81021"
                           xFract="0.2133712"
                           y3="1.05008"
                           yFract="0.21408752"
                           z3="10.51518"
                           zFract="0.4469742"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.21907"
                           xFract="0.21337029"
                           y3="3.50253"
                           yFract="0.7140865"
                           z3="10.68827"
                           zFract="0.44697419"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.63853"
                           xFract="0.71336961"
                           y3="1.05008"
                           yFract="0.21408752"
                           z3="10.68827"
                           zFract="0.44697418"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.0474"
                           xFract="0.71337047"
                           y3="3.50253"
                           yFract="0.7140865"
                           z3="10.86136"
                           zFract="0.44697414"/>
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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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21559"
                           xFract="0.14363806"
                           y3="0.70165"
                           yFract="0.14305054"
                           z3="5.88588"
                           zFract="0.24948642"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62446"
                           xFract="0.1436379"
                           y3="3.15411"
                           yFract="0.64305155"
                           z3="6.05897"
                           zFract="0.24948636"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04392"
                           xFract="0.64363823"
                           y3="0.70165"
                           yFract="0.14305054"
                           z3="6.05897"
                           zFract="0.24948637"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45279"
                           xFract="0.64363808"
                           y3="3.15411"
                           yFract="0.64305155"
                           z3="6.23206"
                           zFract="0.24948631"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74401"
                           xFract="0.32384387"
                           y3="1.58778"
                           yFract="0.32371236"
                           z3="8.31242"
                           zFract="0.3487188"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15287"
                           xFract="0.32384195"
                           y3="4.04024"
                           yFract="0.82371338"
                           z3="8.48551"
                           zFract="0.34871877"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57234"
                           xFract="0.82384405"
                           y3="1.58778"
                           yFract="0.32371236"
                           z3="8.48551"
                           zFract="0.34871876"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.9812"
                           xFract="0.82384213"
                           y3="4.04024"
                           yFract="0.82371338"
                           z3="8.6586"
                           zFract="0.34871873"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46746"
                           xFract="0.81141882"
                           y3="1.52756"
                           yFract="0.31143487"
                           z3="10.47603"
                           zFract="0.43490725"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87633"
                           xFract="0.81141867"
                           y3="3.98002"
                           yFract="0.81143589"
                           z3="10.64912"
                           zFract="0.43490719"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.63913"
                           xFract="0.31141864"
                           y3="1.52756"
                           yFract="0.31143487"
                           z3="10.30293"
                           zFract="0.43490686"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.0480"
                           xFract="0.31141849"
                           y3="3.98002"
                           yFract="0.81143589"
                           z3="10.47603"
                           zFract="0.43490724"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81026"
                           xFract="0.21337699"
                           y3="1.05011"
                           yFract="0.21409363"
                           z3="10.51514"
                           zFract="0.4469723"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.21913"
                           xFract="0.21337684"
                           y3="3.50257"
                           yFract="0.71409465"
                           z3="10.68823"
                           zFract="0.44697225"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.63859"
                           xFract="0.71337717"
                           y3="1.05011"
                           yFract="0.21409363"
                           z3="10.68823"
                           zFract="0.44697226"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.04746"
                           xFract="0.71337701"
                           y3="3.50257"
                           yFract="0.71409465"
                           z3="10.86132"
                           zFract="0.4469722"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.2156"
                           xFract="0.14363881"
                           y3="0.70166"
                           yFract="0.14305257"
                           z3="5.88589"
                           zFract="0.2494868"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62447"
                           xFract="0.14363967"
                           y3="3.15411"
                           yFract="0.64305155"
                           z3="6.05898"
                           zFract="0.24948676"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04393"
                           xFract="0.64363898"
                           y3="0.70166"
                           yFract="0.14305257"
                           z3="6.05898"
                           zFract="0.24948676"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.4528"
                           xFract="0.64363985"
                           y3="3.15411"
                           yFract="0.64305155"
                           z3="6.23207"
                           zFract="0.24948672"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74403"
                           xFract="0.32384538"
                           y3="1.5878"
                           yFract="0.32371644"
                           z3="8.31241"
                           zFract="0.34871829"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15289"
                           xFract="0.32384447"
                           y3="4.04025"
                           yFract="0.82371542"
                           z3="8.4855"
                           zFract="0.34871827"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57235"
                           xFract="0.82384378"
                           y3="1.5878"
                           yFract="0.32371644"
                           z3="8.4855"
                           zFract="0.34871827"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.98122"
                           xFract="0.82384465"
                           y3="4.04025"
                           yFract="0.82371542"
                           z3="8.65859"
                           zFract="0.34871823"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46742"
                           xFract="0.81141378"
                           y3="1.52754"
                           yFract="0.31143079"
                           z3="10.47605"
                           zFract="0.43490824"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87629"
                           xFract="0.81141363"
                           y3="3.9800"
                           yFract="0.81143181"
                           z3="10.64914"
                           zFract="0.43490819"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.63909"
                           xFract="0.3114136"
                           y3="1.52754"
                           yFract="0.31143079"
                           z3="10.30295"
                           zFract="0.43490786"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04796"
                           xFract="0.31141345"
                           y3="3.9800"
                           yFract="0.81143181"
                           z3="10.47605"
                           zFract="0.43490823"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81028"
                           xFract="0.21337951"
                           y3="1.05012"
                           yFract="0.21409567"
                           z3="10.51513"
                           zFract="0.4469718"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.21914"
                           xFract="0.21337759"
                           y3="3.50258"
                           yFract="0.71409669"
                           z3="10.68822"
                           zFract="0.44697177"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.63861"
                           xFract="0.71337969"
                           y3="1.05012"
                           yFract="0.21409567"
                           z3="10.68822"
                           zFract="0.44697176"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.04747"
                           xFract="0.71337777"
                           y3="3.50258"
                           yFract="0.71409669"
                           z3="10.86131"
                           zFract="0.44697173"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21556"
                           xFract="0.14363377"
                           y3="0.70164"
                           yFract="0.1430485"
                           z3="5.88583"
                           zFract="0.24948435"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62442"
                           xFract="0.14363185"
                           y3="3.1541"
                           yFract="0.64304952"
                           z3="6.05892"
                           zFract="0.24948432"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04388"
                           xFract="0.64363218"
                           y3="0.70164"
                           yFract="0.1430485"
                           z3="6.05892"
                           zFract="0.24948433"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45275"
                           xFract="0.64363202"
                           y3="3.1541"
                           yFract="0.64304952"
                           z3="6.23201"
                           zFract="0.24948428"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74398"
                           xFract="0.32384161"
                           y3="1.58775"
                           yFract="0.32370625"
                           z3="8.31247"
                           zFract="0.34872108"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15285"
                           xFract="0.32384146"
                           y3="4.04021"
                           yFract="0.82370726"
                           z3="8.48556"
                           zFract="0.34872103"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57231"
                           xFract="0.82384179"
                           y3="1.58775"
                           yFract="0.32370625"
                           z3="8.48556"
                           zFract="0.34872104"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.98118"
                           xFract="0.82384164"
                           y3="4.04021"
                           yFract="0.82370726"
                           z3="8.65865"
                           zFract="0.34872098"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46744"
                           xFract="0.81141528"
                           y3="1.52756"
                           yFract="0.31143487"
                           z3="10.47593"
                           zFract="0.43490299"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87631"
                           xFract="0.81141513"
                           y3="3.98002"
                           yFract="0.81143589"
                           z3="10.64902"
                           zFract="0.43490293"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.63911"
                           xFract="0.31141511"
                           y3="1.52756"
                           yFract="0.31143487"
                           z3="10.30284"
                           zFract="0.43490303"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04798"
                           xFract="0.31141495"
                           y3="3.98002"
                           yFract="0.81143589"
                           z3="10.47593"
                           zFract="0.43490298"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81037"
                           xFract="0.21339034"
                           y3="1.05017"
                           yFract="0.21410587"
                           z3="10.5152"
                           zFract="0.44697451"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.21924"
                           xFract="0.21339019"
                           y3="3.50263"
                           yFract="0.71410688"
                           z3="10.68829"
                           zFract="0.44697445"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.6387"
                           xFract="0.71339052"
                           y3="1.05017"
                           yFract="0.21410587"
                           z3="10.68829"
                           zFract="0.44697446"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.04757"
                           xFract="0.71339037"
                           y3="3.50263"
                           yFract="0.71410688"
                           z3="10.86138"
                           zFract="0.44697441"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21542"
                           xFract="0.1436141"
                           y3="0.70159"
                           yFract="0.1430383"
                           z3="5.88567"
                           zFract="0.2494779"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62428"
                           xFract="0.14361217"
                           y3="3.15405"
                           yFract="0.64303932"
                           z3="6.05876"
                           zFract="0.24947787"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04375"
                           xFract="0.64361427"
                           y3="0.70159"
                           yFract="0.1430383"
                           z3="6.05876"
                           zFract="0.24947786"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45261"
                           xFract="0.64361235"
                           y3="3.15405"
                           yFract="0.64303932"
                           z3="6.23185"
                           zFract="0.24947783"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74385"
                           xFract="0.32383184"
                           y3="1.58762"
                           yFract="0.32367974"
                           z3="8.31264"
                           zFract="0.34872895"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15272"
                           xFract="0.32383168"
                           y3="4.04008"
                           yFract="0.82368076"
                           z3="8.48573"
                           zFract="0.3487289"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57218"
                           xFract="0.82383201"
                           y3="1.58762"
                           yFract="0.32367974"
                           z3="8.48573"
                           zFract="0.34872891"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.98104"
                           xFract="0.82383009"
                           y3="4.04008"
                           yFract="0.82368076"
                           z3="8.65882"
                           zFract="0.34872888"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46751"
                           xFract="0.81142157"
                           y3="1.52762"
                           yFract="0.3114471"
                           z3="10.47558"
                           zFract="0.43488762"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87638"
                           xFract="0.81142243"
                           y3="3.98007"
                           yFract="0.81144608"
                           z3="10.64867"
                           zFract="0.43488758"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.63918"
                           xFract="0.31142139"
                           y3="1.52762"
                           yFract="0.3114471"
                           z3="10.30249"
                           zFract="0.43488767"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04805"
                           xFract="0.31142225"
                           y3="3.98007"
                           yFract="0.81144608"
                           z3="10.47558"
                           zFract="0.43488763"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81064"
                           xFract="0.21342183"
                           y3="1.05033"
                           yFract="0.21413849"
                           z3="10.51541"
                           zFract="0.4469826"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.21951"
                           xFract="0.21342269"
                           y3="3.50278"
                           yFract="0.71413747"
                           z3="10.6885"
                           zFract="0.44698256"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.63897"
                           xFract="0.713422"
                           y3="1.05033"
                           yFract="0.21413849"
                           z3="10.6885"
                           zFract="0.44698256"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.04784"
                           xFract="0.71342286"
                           y3="3.50278"
                           yFract="0.71413747"
                           z3="10.86159"
                           zFract="0.44698252"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21514"
                           xFract="0.14357475"
                           y3="0.70149"
                           yFract="0.14301791"
                           z3="5.88535"
                           zFract="0.249465"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62401"
                           xFract="0.1435746"
                           y3="3.15395"
                           yFract="0.64301893"
                           z3="6.05844"
                           zFract="0.24946494"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04347"
                           xFract="0.64357493"
                           y3="0.70149"
                           yFract="0.14301791"
                           z3="6.05844"
                           zFract="0.24946495"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45234"
                           xFract="0.64357478"
                           y3="3.15395"
                           yFract="0.64301893"
                           z3="6.23153"
                           zFract="0.24946489"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74358"
                           xFract="0.32381051"
                           y3="1.58736"
                           yFract="0.32362673"
                           z3="8.31299"
                           zFract="0.34874515"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15245"
                           xFract="0.32381035"
                           y3="4.03982"
                           yFract="0.82362775"
                           z3="8.48608"
                           zFract="0.3487451"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57191"
                           xFract="0.82381069"
                           y3="1.58736"
                           yFract="0.32362673"
                           z3="8.48608"
                           zFract="0.34874511"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.98078"
                           xFract="0.82381053"
                           y3="4.03982"
                           yFract="0.82362775"
                           z3="8.65917"
                           zFract="0.34874505"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46764"
                           xFract="0.81143338"
                           y3="1.52773"
                           yFract="0.31146953"
                           z3="10.47488"
                           zFract="0.43485693"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87651"
                           xFract="0.81143322"
                           y3="3.98019"
                           yFract="0.81147055"
                           z3="10.64797"
                           zFract="0.43485687"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.63931"
                           xFract="0.3114332"
                           y3="1.52773"
                           yFract="0.31146953"
                           z3="10.30179"
                           zFract="0.43485698"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04818"
                           xFract="0.31143305"
                           y3="3.98019"
                           yFract="0.81147055"
                           z3="10.47488"
                           zFract="0.43485692"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81119"
                           xFract="0.21348859"
                           y3="1.05063"
                           yFract="0.21419965"
                           z3="10.51584"
                           zFract="0.44699923"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22006"
                           xFract="0.21348844"
                           y3="3.50309"
                           yFract="0.71420067"
                           z3="10.68893"
                           zFract="0.44699918"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.63952"
                           xFract="0.71348877"
                           y3="1.05063"
                           yFract="0.21419965"
                           z3="10.68893"
                           zFract="0.44699919"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.04839"
                           xFract="0.71348861"
                           y3="3.50309"
                           yFract="0.71420067"
                           z3="10.86202"
                           zFract="0.44699913"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21502"
                           xFract="0.14355557"
                           y3="0.70147"
                           yFract="0.14301384"
                           z3="5.88531"
                           zFract="0.24946362"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62389"
                           xFract="0.14355643"
                           y3="3.15392"
                           yFract="0.64301282"
                           z3="6.0584"
                           zFract="0.24946358"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04335"
                           xFract="0.64355575"
                           y3="0.70147"
                           yFract="0.14301384"
                           z3="6.0584"
                           zFract="0.24946357"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45222"
                           xFract="0.64355661"
                           y3="3.15392"
                           yFract="0.64301282"
                           z3="6.23149"
                           zFract="0.24946353"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74348"
                           xFract="0.32380095"
                           y3="1.58728"
                           yFract="0.32361042"
                           z3="8.31285"
                           zFract="0.3487395"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15234"
                           xFract="0.32379903"
                           y3="4.03974"
                           yFract="0.82361144"
                           z3="8.48594"
                           zFract="0.34873947"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.5718"
                           xFract="0.82379936"
                           y3="1.58728"
                           yFract="0.32361042"
                           z3="8.48594"
                           zFract="0.34873948"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.98067"
                           xFract="0.82379921"
                           y3="4.03974"
                           yFract="0.82361144"
                           z3="8.65903"
                           zFract="0.34873943"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46775"
                           xFract="0.8114447"
                           y3="1.52781"
                           yFract="0.31148584"
                           z3="10.47475"
                           zFract="0.43485091"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87662"
                           xFract="0.81144556"
                           y3="3.98026"
                           yFract="0.81148482"
                           z3="10.64784"
                           zFract="0.43485087"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.63942"
                           xFract="0.31144452"
                           y3="1.52781"
                           yFract="0.31148584"
                           z3="10.30166"
                           zFract="0.43485096"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04829"
                           xFract="0.31144538"
                           y3="3.98026"
                           yFract="0.81148482"
                           z3="10.47475"
                           zFract="0.43485092"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81141"
                           xFract="0.21351529"
                           y3="1.05075"
                           yFract="0.21422411"
                           z3="10.51604"
                           zFract="0.44700709"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22028"
                           xFract="0.21351616"
                           y3="3.5032"
                           yFract="0.71422309"
                           z3="10.68913"
                           zFract="0.44700705"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.63974"
                           xFract="0.71351547"
                           y3="1.05075"
                           yFract="0.21422411"
                           z3="10.68913"
                           zFract="0.44700705"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.04861"
                           xFract="0.71351633"
                           y3="3.5032"
                           yFract="0.71422309"
                           z3="10.86222"
                           zFract="0.44700701"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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>
                  </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="1.21467"
                           xFract="0.14350284"
                           y3="0.70138"
                           yFract="0.14299549"
                           z3="5.88518"
                           zFract="0.24945908"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62353"
                           xFract="0.14350193"
                           y3="3.15383"
                           yFract="0.64299447"
                           z3="6.05827"
                           zFract="0.24945906"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.0430"
                           xFract="0.64350301"
                           y3="0.70138"
                           yFract="0.14299549"
                           z3="6.05827"
                           zFract="0.24945903"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45186"
                           xFract="0.64350211"
                           y3="3.15383"
                           yFract="0.64299447"
                           z3="6.23136"
                           zFract="0.24945901"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74316"
                           xFract="0.32376876"
                           y3="1.58704"
                           yFract="0.32356149"
                           z3="8.31241"
                           zFract="0.34872174"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15203"
                           xFract="0.3237686"
                           y3="4.0395"
                           yFract="0.82356251"
                           z3="8.4855"
                           zFract="0.34872169"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57149"
                           xFract="0.82376893"
                           y3="1.58704"
                           yFract="0.32356149"
                           z3="8.4855"
                           zFract="0.3487217"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.98036"
                           xFract="0.82376878"
                           y3="4.0395"
                           yFract="0.82356251"
                           z3="8.6586"
                           zFract="0.34872207"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46807"
                           xFract="0.81147791"
                           y3="1.52804"
                           yFract="0.31153273"
                           z3="10.47436"
                           zFract="0.4348329"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87694"
                           xFract="0.81147877"
                           y3="3.98049"
                           yFract="0.81153171"
                           z3="10.64745"
                           zFract="0.43483286"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.63974"
                           xFract="0.31147773"
                           y3="1.52804"
                           yFract="0.31153273"
                           z3="10.30127"
                           zFract="0.43483295"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04861"
                           xFract="0.31147859"
                           y3="3.98049"
                           yFract="0.81153171"
                           z3="10.47436"
                           zFract="0.43483291"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81207"
                           xFract="0.21359744"
                           y3="1.05109"
                           yFract="0.21429343"
                           z3="10.51666"
                           zFract="0.44703156"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22093"
                           xFract="0.21359654"
                           y3="3.50354"
                           yFract="0.71429241"
                           z3="10.68975"
                           zFract="0.44703155"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.6404"
                           xFract="0.71359762"
                           y3="1.05109"
                           yFract="0.21429343"
                           z3="10.68975"
                           zFract="0.44703152"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.04926"
                           xFract="0.71359671"
                           y3="3.50354"
                           yFract="0.71429241"
                           z3="10.86284"
                           zFract="0.4470315"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21396"
                           xFract="0.14339458"
                           y3="0.70121"
                           yFract="0.14296083"
                           z3="5.88493"
                           zFract="0.24945043"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62282"
                           xFract="0.14339368"
                           y3="3.15366"
                           yFract="0.64295981"
                           z3="6.05802"
                           zFract="0.24945042"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04228"
                           xFract="0.64339299"
                           y3="0.70121"
                           yFract="0.14296083"
                           z3="6.05802"
                           zFract="0.24945041"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45115"
                           xFract="0.64339386"
                           y3="3.15366"
                           yFract="0.64295981"
                           z3="6.23111"
                           zFract="0.24945037"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74254"
                           xFract="0.32370688"
                           y3="1.58657"
                           yFract="0.32346567"
                           z3="8.31155"
                           zFract="0.34868702"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.1514"
                           xFract="0.32370598"
                           y3="4.03902"
                           yFract="0.82346465"
                           z3="8.48464"
                           zFract="0.348687"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57087"
                           xFract="0.82370706"
                           y3="1.58657"
                           yFract="0.32346567"
                           z3="8.48464"
                           zFract="0.34868697"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.97973"
                           xFract="0.82370615"
                           y3="4.03902"
                           yFract="0.82346465"
                           z3="8.65773"
                           zFract="0.34868696"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46872"
                           xFract="0.81154712"
                           y3="1.52849"
                           yFract="0.31162447"
                           z3="10.47357"
                           zFract="0.43479644"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87758"
                           xFract="0.81154621"
                           y3="3.98094"
                           yFract="0.81162345"
                           z3="10.64666"
                           zFract="0.43479643"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64039"
                           xFract="0.31154694"
                           y3="1.52849"
                           yFract="0.31162447"
                           z3="10.30048"
                           zFract="0.43479649"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04925"
                           xFract="0.31154604"
                           y3="3.98094"
                           yFract="0.81162345"
                           z3="10.47357"
                           zFract="0.43479647"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81338"
                           xFract="0.21376098"
                           y3="1.05176"
                           yFract="0.21443003"
                           z3="10.51789"
                           zFract="0.44708011"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22225"
                           xFract="0.21376083"
                           y3="3.50422"
                           yFract="0.71443105"
                           z3="10.69098"
                           zFract="0.44708006"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64171"
                           xFract="0.71376116"
                           y3="1.05176"
                           yFract="0.21443003"
                           z3="10.69098"
                           zFract="0.44708007"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05057"
                           xFract="0.71375924"
                           y3="3.50422"
                           yFract="0.71443105"
                           z3="10.86407"
                           zFract="0.44708004"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21363"
                           xFract="0.14334437"
                           y3="0.70113"
                           yFract="0.14294452"
                           z3="5.88482"
                           zFract="0.24944668"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.6225"
                           xFract="0.14334523"
                           y3="3.15358"
                           yFract="0.6429435"
                           z3="6.05791"
                           zFract="0.24944664"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04196"
                           xFract="0.64334455"
                           y3="0.70113"
                           yFract="0.14294452"
                           z3="6.05791"
                           zFract="0.24944663"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45083"
                           xFract="0.64334541"
                           y3="3.15358"
                           yFract="0.6429435"
                           z3="6.2310"
                           zFract="0.24944659"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74225"
                           xFract="0.32367796"
                           y3="1.58635"
                           yFract="0.32342082"
                           z3="8.31115"
                           zFract="0.34867087"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15112"
                           xFract="0.32367882"
                           y3="4.0388"
                           yFract="0.8234198"
                           z3="8.48425"
                           zFract="0.34867126"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57058"
                           xFract="0.82367814"
                           y3="1.58635"
                           yFract="0.32342082"
                           z3="8.48425"
                           zFract="0.34867126"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.97945"
                           xFract="0.823679"
                           y3="4.0388"
                           yFract="0.8234198"
                           z3="8.65734"
                           zFract="0.34867122"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46901"
                           xFract="0.81157706"
                           y3="1.5287"
                           yFract="0.31166729"
                           z3="10.47321"
                           zFract="0.43477983"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87788"
                           xFract="0.81157792"
                           y3="3.98115"
                           yFract="0.81166627"
                           z3="10.6463"
                           zFract="0.43477979"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64068"
                           xFract="0.31157688"
                           y3="1.5287"
                           yFract="0.31166729"
                           z3="10.30012"
                           zFract="0.43477988"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04955"
                           xFract="0.31157774"
                           y3="3.98115"
                           yFract="0.81166627"
                           z3="10.47321"
                           zFract="0.43477984"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81398"
                           xFract="0.21383557"
                           y3="1.05207"
                           yFract="0.21449323"
                           z3="10.51846"
                           zFract="0.44710263"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22285"
                           xFract="0.21383542"
                           y3="3.50453"
                           yFract="0.71449425"
                           z3="10.69155"
                           zFract="0.44710258"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64231"
                           xFract="0.71383575"
                           y3="1.05207"
                           yFract="0.21449323"
                           z3="10.69155"
                           zFract="0.44710259"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05118"
                           xFract="0.71383559"
                           y3="3.50453"
                           yFract="0.71449425"
                           z3="10.86464"
                           zFract="0.44710253"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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>
                  </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="1.21382"
                           xFract="0.1433739"
                           y3="0.70117"
                           yFract="0.14295267"
                           z3="5.88488"
                           zFract="0.2494487"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62269"
                           xFract="0.14337374"
                           y3="3.15363"
                           yFract="0.64295369"
                           z3="6.05798"
                           zFract="0.24944908"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04215"
                           xFract="0.64337407"
                           y3="0.70117"
                           yFract="0.14295267"
                           z3="6.05798"
                           zFract="0.24944909"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45102"
                           xFract="0.64337392"
                           y3="3.15363"
                           yFract="0.64295369"
                           z3="6.23107"
                           zFract="0.24944903"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74242"
                           xFract="0.32369583"
                           y3="1.58647"
                           yFract="0.32344528"
                           z3="8.31138"
                           zFract="0.34868016"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15128"
                           xFract="0.3236939"
                           y3="4.03893"
                           yFract="0.8234463"
                           z3="8.48448"
                           zFract="0.34868056"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57075"
                           xFract="0.823696"
                           y3="1.58647"
                           yFract="0.32344528"
                           z3="8.48448"
                           zFract="0.34868054"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.97961"
                           xFract="0.82369408"
                           y3="4.03893"
                           yFract="0.8234463"
                           z3="8.65757"
                           zFract="0.34868051"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46884"
                           xFract="0.81155919"
                           y3="1.52858"
                           yFract="0.31164282"
                           z3="10.47342"
                           zFract="0.43478952"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87771"
                           xFract="0.81156005"
                           y3="3.98103"
                           yFract="0.8116418"
                           z3="10.64651"
                           zFract="0.43478948"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64051"
                           xFract="0.31155902"
                           y3="1.52858"
                           yFract="0.31164282"
                           z3="10.30033"
                           zFract="0.43478957"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04938"
                           xFract="0.31155988"
                           y3="3.98103"
                           yFract="0.8116418"
                           z3="10.47342"
                           zFract="0.43478952"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81363"
                           xFract="0.21379198"
                           y3="1.05189"
                           yFract="0.21445653"
                           z3="10.51813"
                           zFract="0.4470896"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.2225"
                           xFract="0.21379182"
                           y3="3.50435"
                           yFract="0.71445755"
                           z3="10.69122"
                           zFract="0.44708955"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64196"
                           xFract="0.71379215"
                           y3="1.05189"
                           yFract="0.21445653"
                           z3="10.69122"
                           zFract="0.44708956"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05083"
                           xFract="0.713792"
                           y3="3.50435"
                           yFract="0.71445755"
                           z3="10.86431"
                           zFract="0.4470895"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21389"
                           xFract="0.14338424"
                           y3="0.70119"
                           yFract="0.14295675"
                           z3="5.88491"
                           zFract="0.24944978"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62276"
                           xFract="0.14338409"
                           y3="3.15365"
                           yFract="0.64295777"
                           z3="6.0580"
                           zFract="0.24944973"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04222"
                           xFract="0.64338442"
                           y3="0.70119"
                           yFract="0.14295675"
                           z3="6.0580"
                           zFract="0.24944974"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45109"
                           xFract="0.64338426"
                           y3="3.15365"
                           yFract="0.64295777"
                           z3="6.23109"
                           zFract="0.24944968"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74248"
                           xFract="0.32370136"
                           y3="1.58652"
                           yFract="0.32345548"
                           z3="8.31147"
                           zFract="0.3486838"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15135"
                           xFract="0.3237012"
                           y3="4.03898"
                           yFract="0.8234565"
                           z3="8.48456"
                           zFract="0.34868375"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57081"
                           xFract="0.82370153"
                           y3="1.58652"
                           yFract="0.32345548"
                           z3="8.48456"
                           zFract="0.34868376"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.97968"
                           xFract="0.82370138"
                           y3="4.03898"
                           yFract="0.8234565"
                           z3="8.65766"
                           zFract="0.34868413"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46877"
                           xFract="0.8115519"
                           y3="1.52853"
                           yFract="0.31163263"
                           z3="10.4735"
                           zFract="0.43479323"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87764"
                           xFract="0.81155276"
                           y3="3.98098"
                           yFract="0.81163161"
                           z3="10.64659"
                           zFract="0.43479319"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64045"
                           xFract="0.31155349"
                           y3="1.52853"
                           yFract="0.31163263"
                           z3="10.30041"
                           zFract="0.43479325"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04931"
                           xFract="0.31155258"
                           y3="3.98098"
                           yFract="0.81163161"
                           z3="10.4735"
                           zFract="0.43479323"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.8135"
                           xFract="0.21377611"
                           y3="1.05182"
                           yFract="0.21444226"
                           z3="10.5180"
                           zFract="0.44708445"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22236"
                           xFract="0.21377418"
                           y3="3.50428"
                           yFract="0.71444328"
                           z3="10.6911"
                           zFract="0.44708485"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64182"
                           xFract="0.71377451"
                           y3="1.05182"
                           yFract="0.21444226"
                           z3="10.6911"
                           zFract="0.44708486"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05069"
                           xFract="0.71377436"
                           y3="3.50428"
                           yFract="0.71444328"
                           z3="10.86419"
                           zFract="0.4470848"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21404"
                           xFract="0.1434006"
                           y3="0.70129"
                           yFract="0.14297714"
                           z3="5.88497"
                           zFract="0.24945182"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62291"
                           xFract="0.14340045"
                           y3="3.15375"
                           yFract="0.64297816"
                           z3="6.05806"
                           zFract="0.24945176"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04237"
                           xFract="0.64340078"
                           y3="0.70129"
                           yFract="0.14297714"
                           z3="6.05806"
                           zFract="0.24945178"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45124"
                           xFract="0.64340063"
                           y3="3.15375"
                           yFract="0.64297816"
                           z3="6.23115"
                           zFract="0.24945172"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.7424"
                           xFract="0.32368417"
                           y3="1.58655"
                           yFract="0.32346159"
                           z3="8.31101"
                           zFract="0.34866414"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15127"
                           xFract="0.32368401"
                           y3="4.03901"
                           yFract="0.82346261"
                           z3="8.4841"
                           zFract="0.34866408"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57073"
                           xFract="0.82368434"
                           y3="1.58655"
                           yFract="0.32346159"
                           z3="8.4841"
                           zFract="0.34866409"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.97959"
                           xFract="0.82368242"
                           y3="4.03901"
                           yFract="0.82346261"
                           z3="8.65719"
                           zFract="0.34866406"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46889"
                           xFract="0.81157108"
                           y3="1.52855"
                           yFract="0.31163671"
                           z3="10.47373"
                           zFract="0.4348028"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87775"
                           xFract="0.81157017"
                           y3="3.9810"
                           yFract="0.81163569"
                           z3="10.64682"
                           zFract="0.43480278"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64056"
                           xFract="0.3115709"
                           y3="1.52855"
                           yFract="0.31163671"
                           z3="10.30064"
                           zFract="0.43480284"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04942"
                           xFract="0.31156999"
                           y3="3.9810"
                           yFract="0.81163569"
                           z3="10.47373"
                           zFract="0.43480283"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81334"
                           xFract="0.21375798"
                           y3="1.05172"
                           yFract="0.21442188"
                           z3="10.51804"
                           zFract="0.44708675"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22221"
                           xFract="0.21375782"
                           y3="3.50418"
                           yFract="0.71442289"
                           z3="10.69113"
                           zFract="0.44708669"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64167"
                           xFract="0.71375815"
                           y3="1.05172"
                           yFract="0.21442188"
                           z3="10.69113"
                           zFract="0.4470867"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05054"
                           xFract="0.713758"
                           y3="3.50418"
                           yFract="0.71442289"
                           z3="10.86422"
                           zFract="0.44708665"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21405"
                           xFract="0.14340237"
                           y3="0.70129"
                           yFract="0.14297714"
                           z3="5.88497"
                           zFract="0.24945179"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62291"
                           xFract="0.14340045"
                           y3="3.15375"
                           yFract="0.64297816"
                           z3="6.05806"
                           zFract="0.24945176"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04238"
                           xFract="0.64340255"
                           y3="0.70129"
                           yFract="0.14297714"
                           z3="6.05806"
                           zFract="0.24945175"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45124"
                           xFract="0.64340063"
                           y3="3.15375"
                           yFract="0.64297816"
                           z3="6.23115"
                           zFract="0.24945172"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.7424"
                           xFract="0.32368417"
                           y3="1.58655"
                           yFract="0.32346159"
                           z3="8.3110"
                           zFract="0.34866371"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15126"
                           xFract="0.32368224"
                           y3="4.03901"
                           yFract="0.82346261"
                           z3="8.48409"
                           zFract="0.34866368"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57072"
                           xFract="0.82368257"
                           y3="1.58655"
                           yFract="0.32346159"
                           z3="8.48409"
                           zFract="0.34866369"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.97959"
                           xFract="0.82368242"
                           y3="4.03901"
                           yFract="0.82346261"
                           z3="8.65718"
                           zFract="0.34866363"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46889"
                           xFract="0.81157108"
                           y3="1.52855"
                           yFract="0.31163671"
                           z3="10.47374"
                           zFract="0.43480323"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87776"
                           xFract="0.81157194"
                           y3="3.9810"
                           yFract="0.81163569"
                           z3="10.64683"
                           zFract="0.43480319"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64056"
                           xFract="0.3115709"
                           y3="1.52855"
                           yFract="0.31163671"
                           z3="10.30065"
                           zFract="0.43480328"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04943"
                           xFract="0.31157176"
                           y3="3.9810"
                           yFract="0.81163569"
                           z3="10.47374"
                           zFract="0.43480323"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81334"
                           xFract="0.21375798"
                           y3="1.05172"
                           yFract="0.21442188"
                           z3="10.51804"
                           zFract="0.44708675"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22221"
                           xFract="0.21375884"
                           y3="3.50417"
                           yFract="0.71442086"
                           z3="10.69113"
                           zFract="0.44708671"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64167"
                           xFract="0.71375815"
                           y3="1.05172"
                           yFract="0.21442188"
                           z3="10.69113"
                           zFract="0.4470867"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05054"
                           xFract="0.71375901"
                           y3="3.50417"
                           yFract="0.71442086"
                           z3="10.86422"
                           zFract="0.44708666"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21426"
                           xFract="0.14342528"
                           y3="0.70143"
                           yFract="0.14300568"
                           z3="5.88495"
                           zFract="0.24945016"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62313"
                           xFract="0.14342614"
                           y3="3.15388"
                           yFract="0.64300466"
                           z3="6.05804"
                           zFract="0.24945012"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04259"
                           xFract="0.64342545"
                           y3="0.70143"
                           yFract="0.14300568"
                           z3="6.05804"
                           zFract="0.24945012"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45146"
                           xFract="0.64342632"
                           y3="3.15388"
                           yFract="0.64300466"
                           z3="6.23113"
                           zFract="0.24945008"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74229"
                           xFract="0.32366167"
                           y3="1.58658"
                           yFract="0.32346771"
                           z3="8.31075"
                           zFract="0.34865317"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15116"
                           xFract="0.32366253"
                           y3="4.03903"
                           yFract="0.82346669"
                           z3="8.48384"
                           zFract="0.34865313"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57062"
                           xFract="0.82366185"
                           y3="1.58658"
                           yFract="0.32346771"
                           z3="8.48384"
                           zFract="0.34865313"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.97949"
                           xFract="0.82366271"
                           y3="4.03903"
                           yFract="0.82346669"
                           z3="8.65693"
                           zFract="0.34865308"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46872"
                           xFract="0.81155321"
                           y3="1.52843"
                           yFract="0.31161224"
                           z3="10.47393"
                           zFract="0.43481205"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87759"
                           xFract="0.81155306"
                           y3="3.98089"
                           yFract="0.81161326"
                           z3="10.64702"
                           zFract="0.434812"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64039"
                           xFract="0.31155304"
                           y3="1.52843"
                           yFract="0.31161224"
                           z3="10.30084"
                           zFract="0.4348121"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04926"
                           xFract="0.31155288"
                           y3="3.98089"
                           yFract="0.81161326"
                           z3="10.47393"
                           zFract="0.43481204"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81335"
                           xFract="0.21376177"
                           y3="1.0517"
                           yFract="0.2144178"
                           z3="10.51802"
                           zFract="0.44708589"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22222"
                           xFract="0.21376162"
                           y3="3.50416"
                           yFract="0.71441882"
                           z3="10.69111"
                           zFract="0.44708583"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64168"
                           xFract="0.71376195"
                           y3="1.0517"
                           yFract="0.2144178"
                           z3="10.69111"
                           zFract="0.44708584"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05055"
                           xFract="0.7137618"
                           y3="3.50416"
                           yFract="0.71441882"
                           z3="10.8642"
                           zFract="0.44708579"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.2142"
                           xFract="0.14341873"
                           y3="0.70139"
                           yFract="0.14299753"
                           z3="5.88495"
                           zFract="0.24945038"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62307"
                           xFract="0.14341959"
                           y3="3.15384"
                           yFract="0.64299651"
                           z3="6.05805"
                           zFract="0.24945077"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04253"
                           xFract="0.64341891"
                           y3="0.70139"
                           yFract="0.14299753"
                           z3="6.05805"
                           zFract="0.24945077"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.4514"
                           xFract="0.64341977"
                           y3="3.15384"
                           yFract="0.64299651"
                           z3="6.23114"
                           zFract="0.24945073"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74232"
                           xFract="0.32366799"
                           y3="1.58657"
                           yFract="0.32346567"
                           z3="8.31082"
                           zFract="0.34865613"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15119"
                           xFract="0.32366784"
                           y3="4.03903"
                           yFract="0.82346669"
                           z3="8.48391"
                           zFract="0.34865607"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57065"
                           xFract="0.82366817"
                           y3="1.58657"
                           yFract="0.32346567"
                           z3="8.48391"
                           zFract="0.34865608"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.97952"
                           xFract="0.82366801"
                           y3="4.03903"
                           yFract="0.82346669"
                           z3="8.6570"
                           zFract="0.34865602"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46877"
                           xFract="0.811559"
                           y3="1.52846"
                           yFract="0.31161836"
                           z3="10.47388"
                           zFract="0.43480972"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87763"
                           xFract="0.81155708"
                           y3="3.98092"
                           yFract="0.81161938"
                           z3="10.64697"
                           zFract="0.43480969"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64044"
                           xFract="0.31155883"
                           y3="1.52846"
                           yFract="0.31161836"
                           z3="10.30079"
                           zFract="0.43480977"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04931"
                           xFract="0.31155867"
                           y3="3.98092"
                           yFract="0.81161938"
                           z3="10.47388"
                           zFract="0.43480971"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81335"
                           xFract="0.21376076"
                           y3="1.05171"
                           yFract="0.21441984"
                           z3="10.51802"
                           zFract="0.44708587"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22222"
                           xFract="0.21376162"
                           y3="3.50416"
                           yFract="0.71441882"
                           z3="10.69111"
                           zFract="0.44708583"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64168"
                           xFract="0.71376094"
                           y3="1.05171"
                           yFract="0.21441984"
                           z3="10.69111"
                           zFract="0.44708583"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05054"
                           xFract="0.71376003"
                           y3="3.50416"
                           yFract="0.71441882"
                           z3="10.8642"
                           zFract="0.44708581"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21414"
                           xFract="0.14341219"
                           y3="0.70135"
                           yFract="0.14298937"
                           z3="5.88496"
                           zFract="0.24945103"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62301"
                           xFract="0.14341305"
                           y3="3.1538"
                           yFract="0.64298835"
                           z3="6.05805"
                           zFract="0.24945099"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04247"
                           xFract="0.64341236"
                           y3="0.70135"
                           yFract="0.14298937"
                           z3="6.05805"
                           zFract="0.24945099"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45133"
                           xFract="0.64341146"
                           y3="3.1538"
                           yFract="0.64298835"
                           z3="6.23114"
                           zFract="0.24945097"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74235"
                           xFract="0.32367431"
                           y3="1.58656"
                           yFract="0.32346363"
                           z3="8.31089"
                           zFract="0.34865908"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15122"
                           xFract="0.32367416"
                           y3="4.03902"
                           yFract="0.82346465"
                           z3="8.48398"
                           zFract="0.34865902"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.57068"
                           xFract="0.82367449"
                           y3="1.58656"
                           yFract="0.32346363"
                           z3="8.48398"
                           zFract="0.34865903"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.97955"
                           xFract="0.82367433"
                           y3="4.03902"
                           yFract="0.82346465"
                           z3="8.65707"
                           zFract="0.34865898"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46882"
                           xFract="0.81156378"
                           y3="1.5285"
                           yFract="0.31162651"
                           z3="10.47382"
                           zFract="0.43480694"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87769"
                           xFract="0.81156464"
                           y3="3.98095"
                           yFract="0.81162549"
                           z3="10.64691"
                           zFract="0.4348069"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64049"
                           xFract="0.3115636"
                           y3="1.5285"
                           yFract="0.31162651"
                           z3="10.30073"
                           zFract="0.43480699"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04936"
                           xFract="0.31156447"
                           y3="3.98095"
                           yFract="0.81162549"
                           z3="10.47382"
                           zFract="0.43480695"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81334"
                           xFract="0.21375899"
                           y3="1.05171"
                           yFract="0.21441984"
                           z3="10.51803"
                           zFract="0.44708633"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22221"
                           xFract="0.21375884"
                           y3="3.50417"
                           yFract="0.71442086"
                           z3="10.69112"
                           zFract="0.44708628"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64167"
                           xFract="0.71375917"
                           y3="1.05171"
                           yFract="0.21441984"
                           z3="10.69112"
                           zFract="0.44708629"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05054"
                           xFract="0.71375901"
                           y3="3.50417"
                           yFract="0.71442086"
                           z3="10.86421"
                           zFract="0.44708623"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</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="1.21409"
                           xFract="0.1434064"
                           y3="0.70132"
                           yFract="0.14298326"
                           z3="5.88496"
                           zFract="0.24945121"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="2.62296"
                           xFract="0.14340624"
                           y3="3.15378"
                           yFract="0.64298427"
                           z3="6.05806"
                           zFract="0.24945159"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="4.04242"
                           xFract="0.64340657"
                           y3="0.70132"
                           yFract="0.14298326"
                           z3="6.05806"
                           zFract="0.2494516"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.45129"
                           xFract="0.64340642"
                           y3="3.15378"
                           yFract="0.64298427"
                           z3="6.23115"
                           zFract="0.24945154"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.74237"
                           xFract="0.32367785"
                           y3="1.58656"
                           yFract="0.32346363"
                           z3="8.31094"
                           zFract="0.34866118"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="4.15124"
                           xFract="0.32367871"
                           y3="4.03901"
                           yFract="0.82346261"
                           z3="8.48404"
                           zFract="0.34866157"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="5.5707"
                           xFract="0.82367802"
                           y3="1.58656"
                           yFract="0.32346363"
                           z3="8.48404"
                           zFract="0.34866157"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.97957"
                           xFract="0.82367888"
                           y3="4.03901"
                           yFract="0.82346261"
                           z3="8.65713"
                           zFract="0.34866153"/>
                     <atom elementType="O"
                           id="a17"
                           x3="5.46885"
                           xFract="0.81156705"
                           y3="1.52852"
                           yFract="0.31163059"
                           z3="10.47378"
                           zFract="0.43480511"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.87772"
                           xFract="0.8115669"
                           y3="3.98098"
                           yFract="0.81163161"
                           z3="10.64687"
                           zFract="0.43480505"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.64052"
                           xFract="0.31156688"
                           y3="1.52852"
                           yFract="0.31163059"
                           z3="10.30069"
                           zFract="0.43480515"/>
                     <atom elementType="O"
                           id="a20"
                           x3="4.04939"
                           xFract="0.31156672"
                           y3="3.98098"
                           yFract="0.81163161"
                           z3="10.47378"
                           zFract="0.4348051"/>
                     <atom elementType="H"
                           id="a21"
                           x3="1.81334"
                           xFract="0.21375899"
                           y3="1.05171"
                           yFract="0.21441984"
                           z3="10.51804"
                           zFract="0.44708676"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.22221"
                           xFract="0.21375884"
                           y3="3.50417"
                           yFract="0.71442086"
                           z3="10.69113"
                           zFract="0.44708671"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.64167"
                           xFract="0.71375917"
                           y3="1.05171"
                           yFract="0.21441984"
                           z3="10.69113"
                           zFract="0.44708672"/>
                     <atom elementType="H"
                           id="a24"
                           x3="6.05054"
                           xFract="0.71375901"
                           y3="3.50417"
                           yFract="0.71442086"
                           z3="10.86422"
                           zFract="0.44708666"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                  </bondArray>
                  <formula concise="H4O4Pt16">
                     <atomArray count="4 4 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3185.2456000000006</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="24">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="24">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="24">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="24">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-107.38226037</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-107.35478053</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-107.37310042</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-9.1215</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2580608E-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="1.21409"
                        xFract="0.1434064"
                        y3="0.70132"
                        yFract="0.14298326"
                        z3="5.88496"
                        zFract="0.24945121"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.62296"
                        xFract="0.14340624"
                        y3="3.15378"
                        yFract="0.64298427"
                        z3="6.05806"
                        zFract="0.24945159"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="4.04242"
                        xFract="0.64340657"
                        y3="0.70132"
                        yFract="0.14298326"
                        z3="6.05806"
                        zFract="0.2494516"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.45129"
                        xFract="0.64340642"
                        y3="3.15378"
                        yFract="0.64298427"
                        z3="6.23115"
                        zFract="0.24945154"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.74237"
                        xFract="0.32367785"
                        y3="1.58656"
                        yFract="0.32346363"
                        z3="8.31094"
                        zFract="0.34866118"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="4.15124"
                        xFract="0.32367871"
                        y3="4.03901"
                        yFract="0.82346261"
                        z3="8.48404"
                        zFract="0.34866157"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.5707"
                        xFract="0.82367802"
                        y3="1.58656"
                        yFract="0.32346363"
                        z3="8.48404"
                        zFract="0.34866157"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.97957"
                        xFract="0.82367888"
                        y3="4.03901"
                        yFract="0.82346261"
                        z3="8.65713"
                        zFract="0.34866153"/>
                  <atom elementType="O"
                        id="a17"
                        x3="5.46885"
                        xFract="0.81156705"
                        y3="1.52852"
                        yFract="0.31163059"
                        z3="10.47378"
                        zFract="0.43480511"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.87772"
                        xFract="0.8115669"
                        y3="3.98098"
                        yFract="0.81163161"
                        z3="10.64687"
                        zFract="0.43480505"/>
                  <atom elementType="O"
                        id="a19"
                        x3="2.64052"
                        xFract="0.31156688"
                        y3="1.52852"
                        yFract="0.31163059"
                        z3="10.30069"
                        zFract="0.43480515"/>
                  <atom elementType="O"
                        id="a20"
                        x3="4.04939"
                        xFract="0.31156672"
                        y3="3.98098"
                        yFract="0.81163161"
                        z3="10.47378"
                        zFract="0.4348051"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.81334"
                        xFract="0.21375899"
                        y3="1.05171"
                        yFract="0.21441984"
                        z3="10.51804"
                        zFract="0.44708676"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.22221"
                        xFract="0.21375884"
                        y3="3.50417"
                        yFract="0.71442086"
                        z3="10.69113"
                        zFract="0.44708671"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.64167"
                        xFract="0.71375917"
                        y3="1.05171"
                        yFract="0.21441984"
                        z3="10.69113"
                        zFract="0.44708672"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.05054"
                        xFract="0.71375901"
                        y3="3.50417"
                        yFract="0.71442086"
                        z3="10.86422"
                        zFract="0.44708666"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
               </bondArray>
               <formula concise="H4O4Pt16">
                  <atomArray count="4 4 16" elementType="H O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3185.2456000000006</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
