<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-08T15:26:17.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798082"
                        xFract="0.336419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.46948831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.49445082"
                        xFract="0.336419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="5.99209782"
                        xFract="0.836419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47856782"
                        xFract="0.836419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.83473831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="4.34915692"
                        xFract="0.486419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.02623811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="5.83562692"
                        xFract="0.486419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327392"
                        xFract="0.986419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="8.81974392"
                        xFract="0.986419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.39148811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.2209811"
                        xFract="0.1352474"
                        y3="0.72030074"
                        yFract="0.13918645"
                        z3="6.21250337"
                        zFract="0.24976828"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.71435185"
                        xFract="0.13960395"
                        y3="3.27459157"
                        yFract="0.63276178"
                        z3="6.33205544"
                        zFract="0.24722177"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.20489442"
                        xFract="0.63519427"
                        y3="0.72049816"
                        yFract="0.1392246"
                        z3="6.39531867"
                        zFract="0.24977628"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.69848823"
                        xFract="0.63959867"
                        y3="3.27468016"
                        yFract="0.6327789"
                        z3="6.51460963"
                        zFract="0.2472187"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.56736761"
                        xFract="0.3010888"
                        y3="1.34105496"
                        yFract="0.25913715"
                        z3="8.82156745"
                        zFract="0.35211808"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.06785353"
                        xFract="0.28016072"
                        y3="4.17041511"
                        yFract="0.80586517"
                        z3="8.82247366"
                        zFract="0.34430735"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.55141726"
                        xFract="0.80104833"
                        y3="1.34135817"
                        yFract="0.25919574"
                        z3="9.00305868"
                        zFract="0.35207148"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.05211595"
                        xFract="0.78017314"
                        y3="4.17053921"
                        yFract="0.80588915"
                        z3="9.00482368"
                        zFract="0.34429557"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.98922019"
                        xFract="0.43555963"
                        y3="2.41908602"
                        yFract="0.46744919"
                        z3="10.06755635"
                        zFract="0.39791732"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.97285765"
                        xFract="0.93551448"
                        y3="2.41872035"
                        yFract="0.46737853"
                        z3="10.24976512"
                        zFract="0.39790204"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Au16O2">
                  <atomArray count="16 2" elementType="Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3183.4636000000014</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798082"
                        xFract="0.336419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.46948831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.49445082"
                        xFract="0.336419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="5.99209782"
                        xFract="0.836419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47856782"
                        xFract="0.836419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.83473831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="4.34915692"
                        xFract="0.486419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.02623811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="5.83562692"
                        xFract="0.486419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327392"
                        xFract="0.986419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="8.81974392"
                        xFract="0.986419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.39148811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.22098109"
                        xFract="0.1352474"
                        y3="0.72030071"
                        yFract="0.13918644"
                        z3="6.21250344"
                        zFract="0.24976828"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.71435182"
                        xFract="0.13960395"
                        y3="3.27459155"
                        yFract="0.63276178"
                        z3="6.33205531"
                        zFract="0.24722177"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.20489444"
                        xFract="0.63519427"
                        y3="0.72049817"
                        yFract="0.1392246"
                        z3="6.39531863"
                        zFract="0.24977628"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.69848823"
                        xFract="0.63959867"
                        y3="3.27468018"
                        yFract="0.6327789"
                        z3="6.51460973"
                        zFract="0.2472187"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.56736765"
                        xFract="0.30108881"
                        y3="1.34105497"
                        yFract="0.25913715"
                        z3="8.82156743"
                        zFract="0.35211808"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.06785355"
                        xFract="0.28016072"
                        y3="4.1704151"
                        yFract="0.80586517"
                        z3="8.82247371"
                        zFract="0.34430735"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.55141726"
                        xFract="0.80104833"
                        y3="1.34135817"
                        yFract="0.25919574"
                        z3="9.00305876"
                        zFract="0.35207148"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.05211597"
                        xFract="0.78017314"
                        y3="4.17053923"
                        yFract="0.80588915"
                        z3="9.00482375"
                        zFract="0.34429557"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.98922015"
                        xFract="0.43555963"
                        y3="2.419086"
                        yFract="0.46744919"
                        z3="10.06755628"
                        zFract="0.39791732"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.97285762"
                        xFract="0.93551448"
                        y3="2.41872032"
                        yFract="0.46737852"
                        z3="10.24976514"
                        zFract="0.39790204"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Au16O2">
                  <atomArray count="16 2" elementType="Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3183.4636000000014</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">189.1280</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Au 06Sep2000|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Au O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">196.966 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
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                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
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                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
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                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
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                           id="a9"
                           x3="1.22098"
                           xFract="0.13524729"
                           y3="0.7203"
                           yFract="0.13918631"
                           z3="6.2125"
                           zFract="0.24976815"/>
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                           id="a10"
                           x3="2.71435"
                           xFract="0.13960379"
                           y3="3.27459"
                           yFract="0.63276148"
                           z3="6.33206"
                           zFract="0.24722196"/>
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                           id="a11"
                           x3="4.20489"
                           xFract="0.63519335"
                           y3="0.7205"
                           yFract="0.13922495"
                           z3="6.39532"
                           zFract="0.24977634"/>
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                           id="a12"
                           x3="5.69849"
                           xFract="0.63959898"
                           y3="3.27468"
                           yFract="0.63277887"
                           z3="6.51461"
                           zFract="0.24721871"/>
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                           id="a13"
                           x3="2.56737"
                           xFract="0.30108968"
                           y3="1.34105"
                           yFract="0.25913619"
                           z3="8.82157"
                           zFract="0.35211819"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06785"
                           xFract="0.28015966"
                           y3="4.17042"
                           yFract="0.80586611"
                           z3="8.82247"
                           zFract="0.3443072"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55142"
                           xFract="0.80104861"
                           y3="1.34136"
                           yFract="0.25919609"
                           z3="9.00306"
                           zFract="0.35207152"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05212"
                           xFract="0.78017374"
                           y3="4.17054"
                           yFract="0.8058893"
                           z3="9.00482"
                           zFract="0.34429541"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.98922"
                           xFract="0.43555922"
                           y3="2.41909"
                           yFract="0.46744996"
                           z3="10.06756"
                           zFract="0.39791746"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97286"
                           xFract="0.93551491"
                           y3="2.41872"
                           yFract="0.46737846"
                           z3="10.24977"
                           zFract="0.39790223"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22098"
                           xFract="0.1352444"
                           y3="0.72033"
                           yFract="0.1391921"
                           z3="6.21231"
                           zFract="0.24976034"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71437"
                           xFract="0.13961003"
                           y3="3.27456"
                           yFract="0.63275568"
                           z3="6.33182"
                           zFract="0.24721215"/>
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                           x3="4.20489"
                           xFract="0.63519046"
                           y3="0.72053"
                           yFract="0.13923075"
                           z3="6.39512"
                           zFract="0.24976813"/>
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                           id="a12"
                           x3="5.69851"
                           xFract="0.63960522"
                           y3="3.27465"
                           yFract="0.63277307"
                           z3="6.51438"
                           zFract="0.24720931"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56763"
                           xFract="0.30144318"
                           y3="1.33783"
                           yFract="0.25851398"
                           z3="8.81728"
                           zFract="0.35194689"/>
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                           id="a14"
                           x3="4.0679"
                           xFract="0.28005638"
                           y3="4.17158"
                           yFract="0.80609027"
                           z3="8.82082"
                           zFract="0.34423797"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55168"
                           xFract="0.80140308"
                           y3="1.33813"
                           yFract="0.25857195"
                           z3="8.99876"
                           zFract="0.35189984"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05215"
                           xFract="0.78006904"
                           y3="4.17168"
                           yFract="0.80610959"
                           z3="9.00319"
                           zFract="0.34422708"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.9889"
                           xFract="0.43530154"
                           y3="2.42121"
                           yFract="0.46785961"
                           z3="10.07375"
                           zFract="0.39816814"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.9725"
                           xFract="0.93524571"
                           y3="2.42089"
                           yFract="0.46779778"
                           z3="10.25593"
                           zFract="0.39815171"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
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                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
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                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
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                     <atom elementType="Au"
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                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
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                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22096"
                           xFract="0.13523335"
                           y3="0.72041"
                           yFract="0.13920756"
                           z3="6.21173"
                           zFract="0.24973657"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71442"
                           xFract="0.13962707"
                           y3="3.27447"
                           yFract="0.63273829"
                           z3="6.33112"
                           zFract="0.24718355"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20488"
                           xFract="0.63518013"
                           y3="0.72062"
                           yFract="0.13924814"
                           z3="6.39451"
                           zFract="0.24974309"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69856"
                           xFract="0.63962226"
                           y3="3.27456"
                           yFract="0.63275568"
                           z3="6.51367"
                           zFract="0.2471803"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56841"
                           xFract="0.30250562"
                           y3="1.32815"
                           yFract="0.25664347"
                           z3="8.80443"
                           zFract="0.35143386"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06803"
                           xFract="0.27974223"
                           y3="4.17507"
                           yFract="0.80676465"
                           z3="8.81585"
                           zFract="0.34402951"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55245"
                           xFract="0.80246577"
                           y3="1.32843"
                           yFract="0.25669758"
                           z3="8.98587"
                           zFract="0.35138522"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05226"
                           xFract="0.77975731"
                           y3="4.17511"
                           yFract="0.80677238"
                           z3="8.99827"
                           zFract="0.34402079"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.98795"
                           xFract="0.43453018"
                           y3="2.42757"
                           yFract="0.46908858"
                           z3="10.09233"
                           zFract="0.39892055"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97142"
                           xFract="0.93443717"
                           y3="2.42741"
                           yFract="0.46905766"
                           z3="10.27441"
                           zFract="0.39890013"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22093"
                           xFract="0.13521292"
                           y3="0.72057"
                           yFract="0.13923848"
                           z3="6.21057"
                           zFract="0.24968901"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71453"
                           xFract="0.13966283"
                           y3="3.27429"
                           yFract="0.63270351"
                           z3="6.32971"
                           zFract="0.24712592"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20486"
                           xFract="0.63515945"
                           y3="0.7208"
                           yFract="0.13928292"
                           z3="6.3933"
                           zFract="0.24969344"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69868"
                           xFract="0.63966066"
                           y3="3.27437"
                           yFract="0.63271897"
                           z3="6.51226"
                           zFract="0.24712266"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56998"
                           xFract="0.30463122"
                           y3="1.3088"
                           yFract="0.2529044"
                           z3="8.77873"
                           zFract="0.35040775"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06831"
                           xFract="0.27911632"
                           y3="4.18206"
                           yFract="0.80811536"
                           z3="8.80591"
                           zFract="0.3436125"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55401"
                           xFract="0.8045945"
                           y3="1.30903"
                           yFract="0.25294884"
                           z3="8.9601"
                           zFract="0.35035635"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05247"
                           xFract="0.77913315"
                           y3="4.18196"
                           yFract="0.80809603"
                           z3="8.98845"
                           zFract="0.34360907"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.98604"
                           xFract="0.43298386"
                           y3="2.44031"
                           yFract="0.47155038"
                           z3="10.12949"
                           zFract="0.40042537"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.96927"
                           xFract="0.93282273"
                           y3="2.44044"
                           yFract="0.4715755"
                           z3="10.31137"
                           zFract="0.40039696"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22095"
                           xFract="0.1352259"
                           y3="0.72047"
                           yFract="0.13921916"
                           z3="6.21127"
                           zFract="0.24971771"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71447"
                           xFract="0.13964219"
                           y3="3.2744"
                           yFract="0.63272476"
                           z3="6.33056"
                           zFract="0.24716064"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20487"
                           xFract="0.63517171"
                           y3="0.72069"
                           yFract="0.13926167"
                           z3="6.39402"
                           zFract="0.249723"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69861"
                           xFract="0.63963834"
                           y3="3.27448"
                           yFract="0.63274022"
                           z3="6.51311"
                           zFract="0.2471574"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56904"
                           xFract="0.30335716"
                           y3="1.3204"
                           yFract="0.25514591"
                           z3="8.79414"
                           zFract="0.35102301"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06814"
                           xFract="0.27949115"
                           y3="4.17787"
                           yFract="0.80730571"
                           z3="8.81187"
                           zFract="0.34386254"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55308"
                           xFract="0.80331923"
                           y3="1.32066"
                           yFract="0.25519615"
                           z3="8.97555"
                           zFract="0.35097318"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05234"
                           xFract="0.77950698"
                           y3="4.17785"
                           yFract="0.80730184"
                           z3="8.99434"
                           zFract="0.34385603"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.98718"
                           xFract="0.4339093"
                           y3="2.43268"
                           yFract="0.47007601"
                           z3="10.10722"
                           zFract="0.39952354"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97056"
                           xFract="0.93379063"
                           y3="2.43263"
                           yFract="0.47006634"
                           z3="10.28921"
                           zFract="0.39949951"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22106"
                           xFract="0.13522026"
                           y3="0.72072"
                           yFract="0.13926747"
                           z3="6.20905"
                           zFract="0.24962636"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71449"
                           xFract="0.13966768"
                           y3="3.27417"
                           yFract="0.63268032"
                           z3="6.32998"
                           zFract="0.24713723"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20496"
                           xFract="0.63516465"
                           y3="0.72092"
                           yFract="0.13930611"
                           z3="6.39177"
                           zFract="0.24963049"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69864"
                           xFract="0.63966454"
                           y3="3.27426"
                           yFract="0.63269771"
                           z3="6.51256"
                           zFract="0.24713517"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56925"
                           xFract="0.3030593"
                           y3="1.32386"
                           yFract="0.2558145"
                           z3="8.79054"
                           zFract="0.35087037"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06799"
                           xFract="0.28009552"
                           y3="4.17133"
                           yFract="0.80604196"
                           z3="8.81114"
                           zFract="0.34384255"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55325"
                           xFract="0.80302045"
                           y3="1.32406"
                           yFract="0.25585315"
                           z3="8.97197"
                           zFract="0.35082154"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05218"
                           xFract="0.78010968"
                           y3="4.17131"
                           yFract="0.80603809"
                           z3="8.99361"
                           zFract="0.34383606"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.98713"
                           xFract="0.43358424"
                           y3="2.43597"
                           yFract="0.47071175"
                           z3="10.1142"
                           zFract="0.39980413"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97042"
                           xFract="0.9334553"
                           y3="2.43587"
                           yFract="0.47069242"
                           z3="10.29621"
                           zFract="0.39978121"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22139"
                           xFract="0.13520433"
                           y3="0.72146"
                           yFract="0.13941046"
                           z3="6.20241"
                           zFract="0.24935313"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71456"
                           xFract="0.13974486"
                           y3="3.27349"
                           yFract="0.63254892"
                           z3="6.32825"
                           zFract="0.24706734"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20524"
                           xFract="0.63514419"
                           y3="0.72162"
                           yFract="0.13944138"
                           z3="6.38502"
                           zFract="0.24935295"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69875"
                           xFract="0.6397465"
                           y3="3.2736"
                           yFract="0.63257018"
                           z3="6.5109"
                           zFract="0.24706802"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56988"
                           xFract="0.30216477"
                           y3="1.33425"
                           yFract="0.2578222"
                           z3="8.77974"
                           zFract="0.35041243"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06752"
                           xFract="0.28190626"
                           y3="4.1517"
                           yFract="0.80224878"
                           z3="8.80894"
                           zFract="0.34378224"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55377"
                           xFract="0.80212674"
                           y3="1.33425"
                           yFract="0.2578222"
                           z3="8.96123"
                           zFract="0.35036662"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05171"
                           xFract="0.78191849"
                           y3="4.1517"
                           yFract="0.80224878"
                           z3="8.99142"
                           zFract="0.34377613"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.98697"
                           xFract="0.43260547"
                           y3="2.44586"
                           yFract="0.47262283"
                           z3="10.13515"
                           zFract="0.4006463"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97001"
                           xFract="0.93245293"
                           y3="2.44557"
                           yFract="0.47256679"
                           z3="10.31721"
                           zFract="0.40062633"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22205"
                           xFract="0.13517149"
                           y3="0.72295"
                           yFract="0.13969838"
                           z3="6.18911"
                           zFract="0.24880584"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.7147"
                           xFract="0.13989922"
                           y3="3.27213"
                           yFract="0.63228612"
                           z3="6.3248"
                           zFract="0.24692798"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20579"
                           xFract="0.63510159"
                           y3="0.72302"
                           yFract="0.1397119"
                           z3="6.37151"
                           zFract="0.24879749"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69895"
                           xFract="0.63990803"
                           y3="3.27227"
                           yFract="0.63231317"
                           z3="6.5076"
                           zFract="0.2469346"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57115"
                           xFract="0.30037835"
                           y3="1.35502"
                           yFract="0.26183567"
                           z3="8.75815"
                           zFract="0.34949695"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.0666"
                           xFract="0.28553012"
                           y3="4.11245"
                           yFract="0.79466435"
                           z3="8.80456"
                           zFract="0.34366237"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55481"
                           xFract="0.80033932"
                           y3="1.35463"
                           yFract="0.26176031"
                           z3="8.93976"
                           zFract="0.34945718"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05077"
                           xFract="0.78553707"
                           y3="4.11247"
                           yFract="0.79466822"
                           z3="8.98704"
                           zFract="0.34365629"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.98666"
                           xFract="0.43064961"
                           y3="2.46564"
                           yFract="0.47644499"
                           z3="10.17705"
                           zFract="0.40233063"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.9692"
                           xFract="0.9304489"
                           y3="2.46498"
                           yFract="0.47631746"
                           z3="10.35921"
                           zFract="0.40231652"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22167"
                           xFract="0.1351906"
                           y3="0.72209"
                           yFract="0.1395322"
                           z3="6.1968"
                           zFract="0.24912227"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71462"
                           xFract="0.13980978"
                           y3="3.27292"
                           yFract="0.63243878"
                           z3="6.32679"
                           zFract="0.24700835"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20547"
                           xFract="0.63512594"
                           y3="0.72221"
                           yFract="0.13955538"
                           z3="6.37932"
                           zFract="0.2491186"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69883"
                           xFract="0.63981381"
                           y3="3.27304"
                           yFract="0.63246196"
                           z3="6.50951"
                           zFract="0.24701183"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57042"
                           xFract="0.30141206"
                           y3="1.34301"
                           yFract="0.25951493"
                           z3="8.77064"
                           zFract="0.35002655"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06713"
                           xFract="0.28343393"
                           y3="4.13515"
                           yFract="0.79905076"
                           z3="8.8071"
                           zFract="0.34373198"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55421"
                           xFract="0.80137363"
                           y3="1.34284"
                           yFract="0.25948208"
                           z3="8.95218"
                           zFract="0.34998327"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05132"
                           xFract="0.78344616"
                           y3="4.13515"
                           yFract="0.79905076"
                           z3="8.98957"
                           zFract="0.34372547"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.98684"
                           xFract="0.43178092"
                           y3="2.4542"
                           yFract="0.4742344"
                           z3="10.15282"
                           zFract="0.40135661"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.96967"
                           xFract="0.93160763"
                           y3="2.45376"
                           yFract="0.47414938"
                           z3="10.33492"
                           zFract="0.40133902"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22201"
                           xFract="0.13562104"
                           y3="0.71821"
                           yFract="0.13878245"
                           z3="6.1987"
                           zFract="0.24920468"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.7147"
                           xFract="0.13974329"
                           y3="3.27375"
                           yFract="0.63259916"
                           z3="6.32532"
                           zFract="0.24694688"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20584"
                           xFract="0.6355614"
                           y3="0.71833"
                           yFract="0.13880564"
                           z3="6.38118"
                           zFract="0.2491993"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69886"
                           xFract="0.63974472"
                           y3="3.27381"
                           yFract="0.63261075"
                           z3="6.50801"
                           zFract="0.24694935"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57011"
                           xFract="0.30089232"
                           y3="1.34787"
                           yFract="0.26045405"
                           z3="8.76923"
                           zFract="0.34996267"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06738"
                           xFract="0.28340267"
                           y3="4.13591"
                           yFract="0.79919762"
                           z3="8.80506"
                           zFract="0.3436469"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55397"
                           xFract="0.80085503"
                           y3="1.34781"
                           yFract="0.26044245"
                           z3="8.95096"
                           zFract="0.34992683"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05154"
                           xFract="0.78341565"
                           y3="4.13585"
                           yFract="0.79918602"
                           z3="8.98755"
                           zFract="0.34364136"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.98576"
                           xFract="0.43172028"
                           y3="2.45295"
                           yFract="0.47399286"
                           z3="10.15847"
                           zFract="0.401592"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.96875"
                           xFract="0.9315584"
                           y3="2.45267"
                           yFract="0.47393875"
                           z3="10.34038"
                           zFract="0.40156601"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22294"
                           xFract="0.13678466"
                           y3="0.70774"
                           yFract="0.13675929"
                           z3="6.20382"
                           zFract="0.24942673"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71491"
                           xFract="0.1395619"
                           y3="3.2760"
                           yFract="0.63303394"
                           z3="6.32136"
                           zFract="0.24678128"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20683"
                           xFract="0.63673411"
                           y3="0.70787"
                           yFract="0.13678441"
                           z3="6.38619"
                           zFract="0.24941669"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69892"
                           xFract="0.6395536"
                           y3="3.2759"
                           yFract="0.63301461"
                           z3="6.50396"
                           zFract="0.24678067"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56927"
                           xFract="0.29948967"
                           y3="1.36098"
                           yFract="0.26298734"
                           z3="8.76546"
                           zFract="0.34979174"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06803"
                           xFract="0.28331618"
                           y3="4.13794"
                           yFract="0.79958988"
                           z3="8.79959"
                           zFract="0.34341881"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55332"
                           xFract="0.7994563"
                           y3="1.36121"
                           yFract="0.26303178"
                           z3="8.94768"
                           zFract="0.34977502"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05214"
                           xFract="0.78333715"
                           y3="4.13771"
                           yFract="0.79954544"
                           z3="8.98212"
                           zFract="0.34341528"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.98285"
                           xFract="0.43155997"
                           y3="2.44955"
                           yFract="0.47333586"
                           z3="10.17368"
                           zFract="0.40222573"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.96626"
                           xFract="0.93142418"
                           y3="2.44973"
                           yFract="0.47337064"
                           z3="10.35509"
                           zFract="0.40217759"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22321"
                           xFract="0.13691941"
                           y3="0.70681"
                           yFract="0.13657958"
                           z3="6.20578"
                           zFract="0.24950749"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71497"
                           xFract="0.13983281"
                           y3="3.27329"
                           yFract="0.63251027"
                           z3="6.31861"
                           zFract="0.24667268"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.2072"
                           xFract="0.63690006"
                           y3="0.70679"
                           yFract="0.13657572"
                           z3="6.38817"
                           zFract="0.24949824"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69895"
                           xFract="0.63981755"
                           y3="3.27321"
                           yFract="0.63249481"
                           z3="6.50123"
                           zFract="0.24667294"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56941"
                           xFract="0.29884223"
                           y3="1.36795"
                           yFract="0.26433418"
                           z3="8.76573"
                           zFract="0.34979233"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06797"
                           xFract="0.28339949"
                           y3="4.13697"
                           yFract="0.79940244"
                           z3="8.80323"
                           zFract="0.34356911"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55315"
                           xFract="0.79876173"
                           y3="1.36813"
                           yFract="0.26436896"
                           z3="8.94793"
                           zFract="0.34977565"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05221"
                           xFract="0.78339989"
                           y3="4.13718"
                           yFract="0.79944302"
                           z3="8.98548"
                           zFract="0.34355317"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.98132"
                           xFract="0.43135559"
                           y3="2.44901"
                           yFract="0.47323151"
                           z3="10.17618"
                           zFract="0.4023325"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.96465"
                           xFract="0.93118715"
                           y3="2.44939"
                           yFract="0.47330494"
                           z3="10.35809"
                           zFract="0.4023047"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22329"
                           xFract="0.13695688"
                           y3="0.70656"
                           yFract="0.13653128"
                           z3="6.20632"
                           zFract="0.24952972"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71499"
                           xFract="0.13990739"
                           y3="3.27255"
                           yFract="0.63236728"
                           z3="6.31786"
                           zFract="0.24664305"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20731"
                           xFract="0.6369464"
                           y3="0.7065"
                           yFract="0.13651968"
                           z3="6.38872"
                           zFract="0.24952086"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69896"
                           xFract="0.63989046"
                           y3="3.27247"
                           yFract="0.63235182"
                           z3="6.50048"
                           zFract="0.24664333"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56944"
                           xFract="0.29866341"
                           y3="1.36986"
                           yFract="0.26470326"
                           z3="8.76581"
                           zFract="0.34979276"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06796"
                           xFract="0.28342285"
                           y3="4.13671"
                           yFract="0.7993522"
                           z3="8.80422"
                           zFract="0.34360996"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55311"
                           xFract="0.79857215"
                           y3="1.37003"
                           yFract="0.26473611"
                           z3="8.9480"
                           zFract="0.34977586"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05223"
                           xFract="0.78341768"
                           y3="4.13703"
                           yFract="0.79941404"
                           z3="8.9864"
                           zFract="0.34359093"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.9809"
                           xFract="0.43129966"
                           y3="2.44886"
                           yFract="0.47320253"
                           z3="10.17687"
                           zFract="0.40236196"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.9642"
                           xFract="0.93112041"
                           y3="2.4493"
                           yFract="0.47328755"
                           z3="10.35891"
                           zFract="0.40233946"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22344"
                           xFract="0.13703207"
                           y3="0.70604"
                           yFract="0.13643079"
                           z3="6.20739"
                           zFract="0.24957382"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71502"
                           xFract="0.14005487"
                           y3="3.27107"
                           yFract="0.63208129"
                           z3="6.31636"
                           zFract="0.24658383"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20751"
                           xFract="0.6370367"
                           y3="0.70591"
                           yFract="0.13640567"
                           z3="6.3898"
                           zFract="0.24956534"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69898"
                           xFract="0.6400353"
                           y3="3.2710"
                           yFract="0.63206777"
                           z3="6.49898"
                           zFract="0.24658412"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56952"
                           xFract="0.29830912"
                           y3="1.37368"
                           yFract="0.26544141"
                           z3="8.76596"
                           zFract="0.34979316"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06792"
                           xFract="0.28346716"
                           y3="4.13618"
                           yFract="0.79924979"
                           z3="8.80621"
                           zFract="0.34369215"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55302"
                           xFract="0.79819226"
                           y3="1.37382"
                           yFract="0.26546846"
                           z3="8.94813"
                           zFract="0.34977591"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05226"
                           xFract="0.78345158"
                           y3="4.13673"
                           yFract="0.79935607"
                           z3="8.98824"
                           zFract="0.34366648"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.98006"
                           xFract="0.43118779"
                           y3="2.44856"
                           yFract="0.47314456"
                           z3="10.17823"
                           zFract="0.40242007"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.96332"
                           xFract="0.93099029"
                           y3="2.44912"
                           yFract="0.47325277"
                           z3="10.36055"
                           zFract="0.40240894"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22326"
                           xFract="0.13710297"
                           y3="0.70499"
                           yFract="0.1362279"
                           z3="6.21119"
                           zFract="0.24973107"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.7150"
                           xFract="0.14035761"
                           y3="3.26789"
                           yFract="0.63146681"
                           z3="6.31532"
                           zFract="0.24654598"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20739"
                           xFract="0.63711382"
                           y3="0.7049"
                           yFract="0.13621051"
                           z3="6.39341"
                           zFract="0.24971462"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.6989"
                           xFract="0.64031451"
                           y3="3.26796"
                           yFract="0.63148034"
                           z3="6.49796"
                           zFract="0.24654704"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56919"
                           xFract="0.29798912"
                           y3="1.37643"
                           yFract="0.2659728"
                           z3="8.76478"
                           zFract="0.34974179"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.0679"
                           xFract="0.2830759"
                           y3="4.14021"
                           yFract="0.80002852"
                           z3="8.8108"
                           zFract="0.34387393"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55321"
                           xFract="0.7979748"
                           y3="1.37641"
                           yFract="0.26596894"
                           z3="8.94694"
                           zFract="0.34972306"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05231"
                           xFract="0.78309804"
                           y3="4.14049"
                           yFract="0.80008263"
                           z3="8.99289"
                           zFract="0.34385093"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97844"
                           xFract="0.43080951"
                           y3="2.44967"
                           yFract="0.47335905"
                           z3="10.18204"
                           zFract="0.40257821"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.96176"
                           xFract="0.9306211"
                           y3="2.45024"
                           yFract="0.47346919"
                           z3="10.36449"
                           zFract="0.40257222"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22323"
                           xFract="0.13711527"
                           y3="0.70481"
                           yFract="0.13619312"
                           z3="6.21184"
                           zFract="0.24975797"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.7150"
                           xFract="0.14040959"
                           y3="3.26735"
                           yFract="0.63136246"
                           z3="6.31514"
                           zFract="0.24653941"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20736"
                           xFract="0.63712515"
                           y3="0.70473"
                           yFract="0.13617766"
                           z3="6.39402"
                           zFract="0.24973987"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69889"
                           xFract="0.64036193"
                           y3="3.26745"
                           yFract="0.63138179"
                           z3="6.49779"
                           zFract="0.24654085"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56914"
                           xFract="0.29793647"
                           y3="1.37689"
                           yFract="0.26606169"
                           z3="8.76458"
                           zFract="0.34973307"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06789"
                           xFract="0.28300877"
                           y3="4.14089"
                           yFract="0.80015992"
                           z3="8.81158"
                           zFract="0.34390484"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55324"
                           xFract="0.79793747"
                           y3="1.37685"
                           yFract="0.26605396"
                           z3="8.94674"
                           zFract="0.34971417"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05231"
                           xFract="0.7830374"
                           y3="4.14112"
                           yFract="0.80020436"
                           z3="8.99367"
                           zFract="0.34388189"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97817"
                           xFract="0.43074598"
                           y3="2.44986"
                           yFract="0.47339576"
                           z3="10.18269"
                           zFract="0.40260517"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.9615"
                           xFract="0.93055925"
                           y3="2.45043"
                           yFract="0.47350591"
                           z3="10.36516"
                           zFract="0.40259998"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22317"
                           xFract="0.13713987"
                           y3="0.70445"
                           yFract="0.13612355"
                           z3="6.21312"
                           zFract="0.24981095"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71499"
                           xFract="0.1405109"
                           y3="3.26628"
                           yFract="0.6311557"
                           z3="6.31478"
                           zFract="0.24652627"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20732"
                           xFract="0.63715021"
                           y3="0.7044"
                           yFract="0.13611389"
                           z3="6.39524"
                           zFract="0.2497903"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69887"
                           xFract="0.64045772"
                           y3="3.26642"
                           yFract="0.63118276"
                           z3="6.49744"
                           zFract="0.24652809"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56903"
                           xFract="0.29782852"
                           y3="1.37782"
                           yFract="0.2662414"
                           z3="8.76419"
                           zFract="0.34971607"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06788"
                           xFract="0.28287619"
                           y3="4.14225"
                           yFract="0.80042272"
                           z3="8.81312"
                           zFract="0.34396583"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55331"
                           xFract="0.79786449"
                           y3="1.37773"
                           yFract="0.26622401"
                           z3="8.94633"
                           zFract="0.34969597"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05233"
                           xFract="0.78291851"
                           y3="4.14239"
                           yFract="0.80044977"
                           z3="8.99524"
                           zFract="0.34394416"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97762"
                           xFract="0.43061821"
                           y3="2.45023"
                           yFract="0.47346726"
                           z3="10.18397"
                           zFract="0.40265831"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.96097"
                           xFract="0.93043483"
                           y3="2.4508"
                           yFract="0.4735774"
                           z3="10.36649"
                           zFract="0.40265512"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22269"
                           xFract="0.13727602"
                           y3="0.7022"
                           yFract="0.13568878"
                           z3="6.21445"
                           zFract="0.24986975"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71477"
                           xFract="0.14044324"
                           y3="3.2666"
                           yFract="0.63121754"
                           z3="6.31757"
                           zFract="0.24664037"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.2068"
                           xFract="0.63726522"
                           y3="0.7023"
                           yFract="0.1357081"
                           z3="6.39663"
                           zFract="0.24985144"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69866"
                           xFract="0.64038403"
                           y3="3.26682"
                           yFract="0.63126005"
                           z3="6.50025"
                           zFract="0.24664286"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56845"
                           xFract="0.29762642"
                           y3="1.37891"
                           yFract="0.26645202"
                           z3="8.7646"
                           zFract="0.34973269"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06797"
                           xFract="0.28265352"
                           y3="4.14472"
                           yFract="0.80090001"
                           z3="8.81757"
                           zFract="0.34414387"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55298"
                           xFract="0.79768792"
                           y3="1.37899"
                           yFract="0.26646748"
                           z3="8.94696"
                           zFract="0.34972072"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05214"
                           xFract="0.78266047"
                           y3="4.14474"
                           yFract="0.80090387"
                           z3="8.99979"
                           zFract="0.34412716"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97684"
                           xFract="0.43025169"
                           y3="2.45268"
                           yFract="0.47394068"
                           z3="10.1841"
                           zFract="0.40266203"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.96042"
                           xFract="0.93010685"
                           y3="2.45325"
                           yFract="0.47405083"
                           z3="10.36678"
                           zFract="0.4026648"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22184"
                           xFract="0.13750996"
                           y3="0.69829"
                           yFract="0.13493323"
                           z3="6.21676"
                           zFract="0.24997193"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71439"
                           xFract="0.14032567"
                           y3="3.26716"
                           yFract="0.63132575"
                           z3="6.32239"
                           zFract="0.24683747"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.2059"
                           xFract="0.63746287"
                           y3="0.69868"
                           yFract="0.13500859"
                           z3="6.39904"
                           zFract="0.24995741"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.6983"
                           xFract="0.6402573"
                           y3="3.26751"
                           yFract="0.63139338"
                           z3="6.50511"
                           zFract="0.24684136"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56744"
                           xFract="0.29727719"
                           y3="1.38078"
                           yFract="0.26681337"
                           z3="8.76532"
                           zFract="0.34976193"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06811"
                           xFract="0.282265"
                           y3="4.1490"
                           yFract="0.80172705"
                           z3="8.82526"
                           zFract="0.34445157"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55241"
                           xFract="0.79738065"
                           y3="1.38119"
                           yFract="0.2668926"
                           z3="8.94803"
                           zFract="0.34976268"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05182"
                           xFract="0.78221317"
                           y3="4.14883"
                           yFract="0.8016942"
                           z3="9.00767"
                           zFract="0.34444404"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97549"
                           xFract="0.42961737"
                           y3="2.45692"
                           yFract="0.47475999"
                           z3="10.1843"
                           zFract="0.40266744"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.95945"
                           xFract="0.92953717"
                           y3="2.45748"
                           yFract="0.4748682"
                           z3="10.36728"
                           zFract="0.40268153"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22167"
                           xFract="0.13755848"
                           y3="0.69749"
                           yFract="0.13477864"
                           z3="6.21723"
                           zFract="0.24999272"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71431"
                           xFract="0.14030168"
                           y3="3.26727"
                           yFract="0.63134701"
                           z3="6.32338"
                           zFract="0.24687796"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20571"
                           xFract="0.63750226"
                           y3="0.69794"
                           yFract="0.1348656"
                           z3="6.39953"
                           zFract="0.24997898"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69822"
                           xFract="0.64022945"
                           y3="3.26766"
                           yFract="0.63142237"
                           z3="6.5061"
                           zFract="0.2468818"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56724"
                           xFract="0.29720614"
                           y3="1.38117"
                           yFract="0.26688873"
                           z3="8.76546"
                           zFract="0.34976759"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06814"
                           xFract="0.28218533"
                           y3="4.14988"
                           yFract="0.80189709"
                           z3="8.82684"
                           zFract="0.34451478"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55229"
                           xFract="0.79731723"
                           y3="1.38164"
                           yFract="0.26697955"
                           z3="8.94825"
                           zFract="0.34977132"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05176"
                           xFract="0.78212323"
                           y3="4.14966"
                           yFract="0.80185458"
                           z3="9.00928"
                           zFract="0.34450878"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97521"
                           xFract="0.42948768"
                           y3="2.45778"
                           yFract="0.47492618"
                           z3="10.18435"
                           zFract="0.40266894"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.95925"
                           xFract="0.92942088"
                           y3="2.45834"
                           yFract="0.47503439"
                           z3="10.36738"
                           zFract="0.40268487"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22203"
                           xFract="0.13746094"
                           y3="0.69913"
                           yFract="0.13509555"
                           z3="6.21496"
                           zFract="0.24989669"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.7139"
                           xFract="0.14032538"
                           y3="3.26631"
                           yFract="0.6311615"
                           z3="6.32611"
                           zFract="0.24699194"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20629"
                           xFract="0.63745121"
                           y3="0.69948"
                           yFract="0.13516318"
                           z3="6.39782"
                           zFract="0.24990543"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.6980"
                           xFract="0.64032446"
                           y3="3.26629"
                           yFract="0.63115764"
                           z3="6.50873"
                           zFract="0.2469918"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56749"
                           xFract="0.29705841"
                           y3="1.38314"
                           yFract="0.2672694"
                           z3="8.76692"
                           zFract="0.34982378"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06713"
                           xFract="0.28186498"
                           y3="4.15145"
                           yFract="0.80220047"
                           z3="8.82996"
                           zFract="0.34464253"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55096"
                           xFract="0.79696348"
                           y3="1.3830"
                           yFract="0.26724235"
                           z3="8.94945"
                           zFract="0.34982171"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05126"
                           xFract="0.78179496"
                           y3="4.1522"
                           yFract="0.80234539"
                           z3="9.01228"
                           zFract="0.34462895"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97458"
                           xFract="0.42924351"
                           y3="2.45922"
                           yFract="0.47520443"
                           z3="10.18432"
                           zFract="0.40266721"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.95882"
                           xFract="0.92916691"
                           y3="2.46023"
                           yFract="0.4753996"
                           z3="10.36817"
                           zFract="0.40271549"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22205"
                           xFract="0.13745466"
                           y3="0.69923"
                           yFract="0.13511487"
                           z3="6.21483"
                           zFract="0.24989118"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71387"
                           xFract="0.14032517"
                           y3="3.26626"
                           yFract="0.63115184"
                           z3="6.32626"
                           zFract="0.24699821"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20633"
                           xFract="0.63744925"
                           y3="0.69957"
                           yFract="0.13518057"
                           z3="6.39772"
                           zFract="0.24990111"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69799"
                           xFract="0.64033049"
                           y3="3.26621"
                           yFract="0.63114218"
                           z3="6.50888"
                           zFract="0.24699807"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56751"
                           xFract="0.29705021"
                           y3="1.38326"
                           yFract="0.26729259"
                           z3="8.76701"
                           zFract="0.34982723"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06707"
                           xFract="0.28184722"
                           y3="4.15153"
                           yFract="0.80221593"
                           z3="8.83014"
                           zFract="0.34464992"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55088"
                           xFract="0.79694237"
                           y3="1.38308"
                           yFract="0.26725781"
                           z3="8.94951"
                           zFract="0.34982425"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05123"
                           xFract="0.78177646"
                           y3="4.15234"
                           yFract="0.80237245"
                           z3="9.01246"
                           zFract="0.34463617"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97455"
                           xFract="0.42923079"
                           y3="2.4593"
                           yFract="0.47521989"
                           z3="10.18432"
                           zFract="0.40266717"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.95879"
                           xFract="0.92915129"
                           y3="2.46034"
                           yFract="0.47542085"
                           z3="10.36822"
                           zFract="0.40271745"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22209"
                           xFract="0.13744404"
                           y3="0.69941"
                           yFract="0.13514965"
                           z3="6.21457"
                           zFract="0.24988019"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71382"
                           xFract="0.14032738"
                           y3="3.26615"
                           yFract="0.63113058"
                           z3="6.32658"
                           zFract="0.24701157"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20639"
                           xFract="0.63744197"
                           y3="0.69975"
                           yFract="0.13521535"
                           z3="6.39753"
                           zFract="0.24989293"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69797"
                           xFract="0.64034254"
                           y3="3.26605"
                           yFract="0.63111126"
                           z3="6.50918"
                           zFract="0.24701061"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56754"
                           xFract="0.29703406"
                           y3="1.38348"
                           yFract="0.2673351"
                           z3="8.76717"
                           zFract="0.34983337"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06696"
                           xFract="0.28181147"
                           y3="4.15171"
                           yFract="0.80225071"
                           z3="8.8305"
                           zFract="0.34466464"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55073"
                           xFract="0.7969028"
                           y3="1.38323"
                           yFract="0.26728679"
                           z3="8.94965"
                           zFract="0.34983013"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05117"
                           xFract="0.78173849"
                           y3="4.15263"
                           yFract="0.80242849"
                           z3="9.0128"
                           zFract="0.3446498"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97448"
                           xFract="0.42920366"
                           y3="2.45946"
                           yFract="0.47525081"
                           z3="10.18432"
                           zFract="0.40266711"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.95874"
                           xFract="0.9291227"
                           y3="2.46055"
                           yFract="0.47546143"
                           z3="10.36831"
                           zFract="0.40272095"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22252"
                           xFract="0.13734475"
                           y3="0.70119"
                           yFract="0.13549361"
                           z3="6.21302"
                           zFract="0.2498132"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71354"
                           xFract="0.14025544"
                           y3="3.26641"
                           yFract="0.63118082"
                           z3="6.32905"
                           zFract="0.24711283"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20688"
                           xFract="0.63737007"
                           y3="0.70135"
                           yFract="0.13552453"
                           z3="6.3955"
                           zFract="0.24980644"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69793"
                           xFract="0.64032621"
                           y3="3.26615"
                           yFract="0.63113058"
                           z3="6.51164"
                           zFract="0.24711109"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56625"
                           xFract="0.29677556"
                           y3="1.38392"
                           yFract="0.26742012"
                           z3="8.76799"
                           zFract="0.34986947"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06569"
                           xFract="0.28117611"
                           y3="4.1561"
                           yFract="0.80309901"
                           z3="8.83122"
                           zFract="0.34469089"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55175"
                           xFract="0.79704194"
                           y3="1.38356"
                           yFract="0.26735056"
                           z3="8.95046"
                           zFract="0.3498602"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05001"
                           xFract="0.78122938"
                           y3="4.1559"
                           yFract="0.80306036"
                           z3="9.01399"
                           zFract="0.34469659"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97392"
                           xFract="0.42894427"
                           y3="2.46118"
                           yFract="0.47558317"
                           z3="10.18643"
                           zFract="0.40275224"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.95799"
                           xFract="0.92879779"
                           y3="2.46262"
                           yFract="0.47586143"
                           z3="10.36935"
                           zFract="0.40276233"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.2225"
                           xFract="0.13735007"
                           y3="0.7011"
                           yFract="0.13547622"
                           z3="6.2131"
                           zFract="0.24981665"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71356"
                           xFract="0.14025975"
                           y3="3.2664"
                           yFract="0.63117889"
                           z3="6.32892"
                           zFract="0.24710748"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20685"
                           xFract="0.6373737"
                           y3="0.70126"
                           yFract="0.13550714"
                           z3="6.39561"
                           zFract="0.24981114"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69793"
                           xFract="0.64032717"
                           y3="3.26614"
                           yFract="0.63112865"
                           z3="6.5115"
                           zFract="0.24710539"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56632"
                           xFract="0.29678922"
                           y3="1.3839"
                           yFract="0.26741626"
                           z3="8.76794"
                           zFract="0.34986728"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06576"
                           xFract="0.28121094"
                           y3="4.15586"
                           yFract="0.80305263"
                           z3="8.83119"
                           zFract="0.34468983"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55169"
                           xFract="0.79703382"
                           y3="1.38354"
                           yFract="0.2673467"
                           z3="8.95041"
                           zFract="0.34985834"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05008"
                           xFract="0.78125747"
                           y3="4.15573"
                           yFract="0.80302751"
                           z3="9.01393"
                           zFract="0.34469421"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97395"
                           xFract="0.42895796"
                           y3="2.46109"
                           yFract="0.47556578"
                           z3="10.18632"
                           zFract="0.4027478"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.95803"
                           xFract="0.92881508"
                           y3="2.46251"
                           yFract="0.47584017"
                           z3="10.3693"
                           zFract="0.40276035"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22281"
                           xFract="0.13723645"
                           y3="0.70282"
                           yFract="0.13580858"
                           z3="6.21218"
                           zFract="0.24977579"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71353"
                           xFract="0.14008243"
                           y3="3.26819"
                           yFract="0.63152478"
                           z3="6.33122"
                           zFract="0.24719895"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20682"
                           xFract="0.63722526"
                           y3="0.70275"
                           yFract="0.13579505"
                           z3="6.39454"
                           zFract="0.24976533"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.6980"
                           xFract="0.64016564"
                           y3="3.26794"
                           yFract="0.63147647"
                           z3="6.51384"
                           zFract="0.24719823"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56572"
                           xFract="0.29652505"
                           y3="1.3856"
                           yFract="0.26774476"
                           z3="8.76955"
                           zFract="0.34993211"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06442"
                           xFract="0.28074867"
                           y3="4.15833"
                           yFract="0.80352992"
                           z3="8.83163"
                           zFract="0.34470759"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55188"
                           xFract="0.79688277"
                           y3="1.38544"
                           yFract="0.26771384"
                           z3="8.95201"
                           zFract="0.34992049"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04854"
                           xFract="0.78074725"
                           y3="4.15835"
                           yFract="0.80353378"
                           z3="9.01436"
                           zFract="0.34471184"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.9738"
                           xFract="0.42862"
                           y3="2.46434"
                           yFract="0.47619379"
                           z3="10.18696"
                           zFract="0.40276962"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.95724"
                           xFract="0.92843918"
                           y3="2.46504"
                           yFract="0.47632905"
                           z3="10.36878"
                           zFract="0.40273741"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22285"
                           xFract="0.13721909"
                           y3="0.70307"
                           yFract="0.13585689"
                           z3="6.21205"
                           zFract="0.24977002"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71353"
                           xFract="0.14005644"
                           y3="3.26846"
                           yFract="0.63157695"
                           z3="6.33156"
                           zFract="0.24721246"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20682"
                           xFract="0.63720408"
                           y3="0.70297"
                           yFract="0.13583757"
                           z3="6.39438"
                           zFract="0.24975848"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69802"
                           xFract="0.64014396"
                           y3="3.2682"
                           yFract="0.63152671"
                           z3="6.51418"
                           zFract="0.24721169"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56564"
                           xFract="0.29648758"
                           y3="1.38585"
                           yFract="0.26779307"
                           z3="8.76978"
                           zFract="0.34994135"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06422"
                           xFract="0.28067955"
                           y3="4.1587"
                           yFract="0.80360141"
                           z3="8.83169"
                           zFract="0.34471001"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55191"
                           xFract="0.79686084"
                           y3="1.38572"
                           yFract="0.26776794"
                           z3="8.95224"
                           zFract="0.34992941"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04831"
                           xFract="0.78067117"
                           y3="4.15874"
                           yFract="0.80360914"
                           z3="9.01442"
                           zFract="0.34471431"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97377"
                           xFract="0.42856877"
                           y3="2.46482"
                           yFract="0.47628654"
                           z3="10.18706"
                           zFract="0.40277309"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.95712"
                           xFract="0.9283825"
                           y3="2.46542"
                           yFract="0.47640248"
                           z3="10.3687"
                           zFract="0.40273389"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22294"
                           xFract="0.13718508"
                           y3="0.70358"
                           yFract="0.13595544"
                           z3="6.21178"
                           zFract="0.24975802"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71352"
                           xFract="0.14000471"
                           y3="3.26898"
                           yFract="0.63167744"
                           z3="6.33224"
                           zFract="0.24723951"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20681"
                           xFract="0.63716005"
                           y3="0.70341"
                           yFract="0.13592259"
                           z3="6.39407"
                           zFract="0.2497452"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69804"
                           xFract="0.6400963"
                           y3="3.26873"
                           yFract="0.63162913"
                           z3="6.51487"
                           zFract="0.24723907"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56546"
                           xFract="0.2964093"
                           y3="1.38635"
                           yFract="0.26788968"
                           z3="8.77026"
                           zFract="0.34996069"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06383"
                           xFract="0.28054393"
                           y3="4.15943"
                           yFract="0.80374247"
                           z3="8.83182"
                           zFract="0.34471524"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55196"
                           xFract="0.79681532"
                           y3="1.38628"
                           yFract="0.26787616"
                           z3="8.95271"
                           zFract="0.34994768"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04786"
                           xFract="0.78052069"
                           y3="4.15952"
                           yFract="0.80375987"
                           z3="9.01455"
                           zFract="0.34471961"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97373"
                           xFract="0.42846966"
                           y3="2.46578"
                           yFract="0.47647205"
                           z3="10.18725"
                           zFract="0.40277957"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.95689"
                           xFract="0.92827273"
                           y3="2.46616"
                           yFract="0.47654547"
                           z3="10.36855"
                           zFract="0.40272727"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22272"
                           xFract="0.13703945"
                           y3="0.70471"
                           yFract="0.13617379"
                           z3="6.21226"
                           zFract="0.24977655"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.7137"
                           xFract="0.13990204"
                           y3="3.27036"
                           yFract="0.6319441"
                           z3="6.33281"
                           zFract="0.24726036"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20647"
                           xFract="0.6369741"
                           y3="0.70475"
                           yFract="0.13618152"
                           z3="6.39505"
                           zFract="0.24978416"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69801"
                           xFract="0.63994978"
                           y3="3.2702"
                           yFract="0.63191318"
                           z3="6.51539"
                           zFract="0.24725827"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56635"
                           xFract="0.29636976"
                           y3="1.38831"
                           yFract="0.26826842"
                           z3="8.77174"
                           zFract="0.3500161"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06272"
                           xFract="0.28021549"
                           y3="4.16091"
                           yFract="0.80402846"
                           z3="8.83188"
                           zFract="0.34471832"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55027"
                           xFract="0.7963252"
                           y3="1.38843"
                           yFract="0.26829161"
                           z3="8.95386"
                           zFract="0.34999579"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.0467"
                           xFract="0.78002505"
                           y3="4.16265"
                           yFract="0.80436469"
                           z3="9.01415"
                           zFract="0.34470164"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97354"
                           xFract="0.42812596"
                           y3="2.46902"
                           yFract="0.47709812"
                           z3="10.18579"
                           zFract="0.40271569"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.95636"
                           xFract="0.92787592"
                           y3="2.46936"
                           yFract="0.47716382"
                           z3="10.36786"
                           zFract="0.40269576"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22262"
                           xFract="0.1369736"
                           y3="0.70522"
                           yFract="0.13627234"
                           z3="6.21247"
                           zFract="0.24978465"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71378"
                           xFract="0.13985673"
                           y3="3.27097"
                           yFract="0.63206197"
                           z3="6.33306"
                           zFract="0.24726949"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20632"
                           xFract="0.63689122"
                           y3="0.70535"
                           yFract="0.13629746"
                           z3="6.3955"
                           zFract="0.24980205"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69799"
                           xFract="0.6398829"
                           y3="3.27086"
                           yFract="0.63204072"
                           z3="6.51562"
                           zFract="0.24726676"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56675"
                           xFract="0.29635208"
                           y3="1.38919"
                           yFract="0.26843847"
                           z3="8.7724"
                           zFract="0.3500408"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06223"
                           xFract="0.2800689"
                           y3="4.16158"
                           yFract="0.80415793"
                           z3="8.83191"
                           zFract="0.3447198"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54952"
                           xFract="0.79610617"
                           y3="1.3894"
                           yFract="0.26847905"
                           z3="8.95438"
                           zFract="0.35001751"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04618"
                           xFract="0.77980221"
                           y3="4.16406"
                           yFract="0.80463715"
                           z3="9.01397"
                           zFract="0.34469354"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97346"
                           xFract="0.42797299"
                           y3="2.47047"
                           yFract="0.47737831"
                           z3="10.18514"
                           zFract="0.40268723"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.95612"
                           xFract="0.9276971"
                           y3="2.4708"
                           yFract="0.47744208"
                           z3="10.36756"
                           zFract="0.40268202"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22197"
                           xFract="0.13675689"
                           y3="0.70634"
                           yFract="0.13648876"
                           z3="6.21389"
                           zFract="0.24984268"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71416"
                           xFract="0.13984147"
                           y3="3.27179"
                           yFract="0.63222042"
                           z3="6.33232"
                           zFract="0.24723712"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20582"
                           xFract="0.63666402"
                           y3="0.70684"
                           yFract="0.13658538"
                           z3="6.39658"
                           zFract="0.24984528"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69823"
                           xFract="0.6398413"
                           y3="3.27171"
                           yFract="0.63220496"
                           z3="6.51482"
                           zFract="0.24723224"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56606"
                           xFract="0.29602952"
                           y3="1.39134"
                           yFract="0.26885392"
                           z3="8.77305"
                           zFract="0.35006598"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06124"
                           xFract="0.27958634"
                           y3="4.16487"
                           yFract="0.80479367"
                           z3="8.83121"
                           zFract="0.34468891"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54908"
                           xFract="0.79583512"
                           y3="1.39145"
                           yFract="0.26887517"
                           z3="8.9550"
                           zFract="0.35004098"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04514"
                           xFract="0.77938346"
                           y3="4.1666"
                           yFract="0.80512796"
                           z3="9.01368"
                           zFract="0.34468062"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97269"
                           xFract="0.42762354"
                           y3="2.47276"
                           yFract="0.47782082"
                           z3="10.18472"
                           zFract="0.40266868"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.95571"
                           xFract="0.92735407"
                           y3="2.47365"
                           yFract="0.4779928"
                           z3="10.36646"
                           zFract="0.40263397"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22078"
                           xFract="0.13635729"
                           y3="0.70842"
                           yFract="0.13689069"
                           z3="6.21653"
                           zFract="0.24995052"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71485"
                           xFract="0.13981174"
                           y3="3.2733"
                           yFract="0.63251221"
                           z3="6.33096"
                           zFract="0.24717763"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.2049"
                           xFract="0.63624421"
                           y3="0.7096"
                           yFract="0.13711871"
                           z3="6.39859"
                           zFract="0.24992572"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69866"
                           xFract="0.63976126"
                           y3="3.27329"
                           yFract="0.63251027"
                           z3="6.51332"
                           zFract="0.24716758"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56478"
                           xFract="0.29543388"
                           y3="1.3953"
                           yFract="0.26961912"
                           z3="8.77425"
                           zFract="0.35011248"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05942"
                           xFract="0.27869616"
                           y3="4.17095"
                           yFract="0.80596853"
                           z3="8.82992"
                           zFract="0.34463195"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54827"
                           xFract="0.79533556"
                           y3="1.39523"
                           yFract="0.2696056"
                           z3="8.95615"
                           zFract="0.35008452"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04322"
                           xFract="0.7786084"
                           y3="4.17131"
                           yFract="0.80603809"
                           z3="9.01314"
                           zFract="0.34465653"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97126"
                           xFract="0.42697775"
                           y3="2.47698"
                           yFract="0.47863626"
                           z3="10.18395"
                           zFract="0.40263468"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.95494"
                           xFract="0.92671779"
                           y3="2.47892"
                           yFract="0.47901114"
                           z3="10.36442"
                           zFract="0.40254491"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22103"
                           xFract="0.13644153"
                           y3="0.70798"
                           yFract="0.13680567"
                           z3="6.21597"
                           zFract="0.24992765"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.7147"
                           xFract="0.13981741"
                           y3="3.27298"
                           yFract="0.63245037"
                           z3="6.33125"
                           zFract="0.24719032"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.2051"
                           xFract="0.63633451"
                           y3="0.70901"
                           yFract="0.1370047"
                           z3="6.39816"
                           zFract="0.2499085"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69857"
                           xFract="0.63977795"
                           y3="3.27296"
                           yFract="0.63244651"
                           z3="6.51364"
                           zFract="0.24718136"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56506"
                           xFract="0.29556165"
                           y3="1.39446"
                           yFract="0.26945681"
                           z3="8.7740"
                           zFract="0.35010278"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.0598"
                           xFract="0.278884"
                           y3="4.16966"
                           yFract="0.80571926"
                           z3="8.83019"
                           zFract="0.3446439"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54844"
                           xFract="0.79544105"
                           y3="1.39443"
                           yFract="0.26945101"
                           z3="8.95591"
                           zFract="0.35007545"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04362"
                           xFract="0.77877167"
                           y3="4.17031"
                           yFract="0.80584486"
                           z3="9.01325"
                           zFract="0.34466148"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97156"
                           xFract="0.42711368"
                           y3="2.47609"
                           yFract="0.47846429"
                           z3="10.18411"
                           zFract="0.40264176"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.9551"
                           xFract="0.92685241"
                           y3="2.4778"
                           yFract="0.47879472"
                           z3="10.36485"
                           zFract="0.4025637"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22061"
                           xFract="0.13616709"
                           y3="0.7101"
                           yFract="0.13721532"
                           z3="6.21629"
                           zFract="0.24993871"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71474"
                           xFract="0.13971823"
                           y3="3.27408"
                           yFract="0.63266293"
                           z3="6.32978"
                           zFract="0.24712856"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20475"
                           xFract="0.63608239"
                           y3="0.71102"
                           yFract="0.1373931"
                           z3="6.39825"
                           zFract="0.24991014"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69904"
                           xFract="0.63974311"
                           y3="3.27414"
                           yFract="0.63267452"
                           z3="6.51212"
                           zFract="0.24711637"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56367"
                           xFract="0.29502266"
                           y3="1.39764"
                           yFract="0.27007129"
                           z3="8.77409"
                           zFract="0.35010533"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05893"
                           xFract="0.27845813"
                           y3="4.17257"
                           yFract="0.80628157"
                           z3="8.82929"
                           zFract="0.34460509"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54782"
                           xFract="0.7950407"
                           y3="1.39751"
                           yFract="0.27004617"
                           z3="8.9561"
                           zFract="0.35008031"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04276"
                           xFract="0.77837924"
                           y3="4.17289"
                           yFract="0.8063434"
                           z3="9.01205"
                           zFract="0.34461086"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.96969"
                           xFract="0.42652506"
                           y3="2.47895"
                           yFract="0.47901693"
                           z3="10.18441"
                           zFract="0.40265455"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.95325"
                           xFract="0.926348"
                           y3="2.47982"
                           yFract="0.47918505"
                           z3="10.36569"
                           zFract="0.40259973"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22045"
                           xFract="0.13606328"
                           y3="0.7109"
                           yFract="0.13736991"
                           z3="6.21641"
                           zFract="0.24994285"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71476"
                           xFract="0.13968115"
                           y3="3.2745"
                           yFract="0.63274409"
                           z3="6.32922"
                           zFract="0.24710502"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20462"
                           xFract="0.63598746"
                           y3="0.71178"
                           yFract="0.13753996"
                           z3="6.39828"
                           zFract="0.2499106"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69922"
                           xFract="0.63973092"
                           y3="3.27458"
                           yFract="0.63275954"
                           z3="6.51155"
                           zFract="0.24709199"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56315"
                           xFract="0.29481906"
                           y3="1.39885"
                           yFract="0.2703051"
                           z3="8.77412"
                           zFract="0.35010611"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.0586"
                           xFract="0.27829696"
                           y3="4.17367"
                           yFract="0.80649412"
                           z3="8.82895"
                           zFract="0.34459043"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54758"
                           xFract="0.79488883"
                           y3="1.39867"
                           yFract="0.27027032"
                           z3="8.95618"
                           zFract="0.3500825"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04243"
                           xFract="0.77823058"
                           y3="4.17386"
                           yFract="0.80653084"
                           z3="9.0116"
                           zFract="0.34459189"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.96898"
                           xFract="0.42630215"
                           y3="2.48003"
                           yFract="0.47922563"
                           z3="10.18452"
                           zFract="0.40265926"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.95255"
                           xFract="0.92615659"
                           y3="2.48059"
                           yFract="0.47933384"
                           z3="10.36601"
                           zFract="0.40261344"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22013"
                           xFract="0.13585469"
                           y3="0.71251"
                           yFract="0.13768102"
                           z3="6.21665"
                           zFract="0.24995113"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71479"
                           xFract="0.13960532"
                           y3="3.27534"
                           yFract="0.6329064"
                           z3="6.32811"
                           zFract="0.24705837"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20436"
                           xFract="0.63579759"
                           y3="0.7133"
                           yFract="0.13783367"
                           z3="6.39834"
                           zFract="0.2499115"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69958"
                           xFract="0.63970461"
                           y3="3.27548"
                           yFract="0.63293346"
                           z3="6.5104"
                           zFract="0.24704279"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5621"
                           xFract="0.29441115"
                           y3="1.40126"
                           yFract="0.2707708"
                           z3="8.77419"
                           zFract="0.3501081"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05795"
                           xFract="0.27797532"
                           y3="4.17588"
                           yFract="0.80692117"
                           z3="8.82827"
                           zFract="0.34456107"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54711"
                           xFract="0.79458581"
                           y3="1.4010"
                           yFract="0.27072056"
                           z3="8.95633"
                           zFract="0.35008643"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04177"
                           xFract="0.7779323"
                           y3="4.17581"
                           yFract="0.80690764"
                           z3="9.01069"
                           zFract="0.34455353"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.96757"
                           xFract="0.42585702"
                           y3="2.4822"
                           yFract="0.47964494"
                           z3="10.18475"
                           zFract="0.40266905"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.95115"
                           xFract="0.92577571"
                           y3="2.48211"
                           yFract="0.47962755"
                           z3="10.36664"
                           zFract="0.40264048"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22023"
                           xFract="0.13555092"
                           y3="0.71584"
                           yFract="0.13832449"
                           z3="6.21517"
                           zFract="0.24988558"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71444"
                           xFract="0.13927235"
                           y3="3.27819"
                           yFract="0.63345712"
                           z3="6.32717"
                           zFract="0.24701671"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20428"
                           xFract="0.63550215"
                           y3="0.71623"
                           yFract="0.13839985"
                           z3="6.39752"
                           zFract="0.24987395"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69901"
                           xFract="0.63931938"
                           y3="3.27849"
                           yFract="0.63351509"
                           z3="6.50958"
                           zFract="0.24700635"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56051"
                           xFract="0.2937193"
                           y3="1.40568"
                           yFract="0.27162489"
                           z3="8.77439"
                           zFract="0.35011386"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05702"
                           xFract="0.27765298"
                           y3="4.17761"
                           yFract="0.80725547"
                           z3="8.82779"
                           zFract="0.34454127"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54492"
                           xFract="0.79379919"
                           y3="1.40536"
                           yFract="0.27156306"
                           z3="8.95669"
                           zFract="0.35010031"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.0409"
                           xFract="0.77756899"
                           y3="4.17807"
                           yFract="0.80734435"
                           z3="9.00954"
                           zFract="0.34450544"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.96511"
                           xFract="0.42526099"
                           y3="2.48411"
                           yFract="0.48001402"
                           z3="10.18357"
                           zFract="0.40262421"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.94908"
                           xFract="0.92534224"
                           y3="2.48301"
                           yFract="0.47980146"
                           z3="10.3662"
                           zFract="0.40262638"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22024"
                           xFract="0.13553238"
                           y3="0.71605"
                           yFract="0.13836506"
                           z3="6.21507"
                           zFract="0.24988117"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71442"
                           xFract="0.13925168"
                           y3="3.27837"
                           yFract="0.6334919"
                           z3="6.32711"
                           zFract="0.24701404"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20428"
                           xFract="0.63548483"
                           y3="0.71641"
                           yFract="0.13843463"
                           z3="6.39747"
                           zFract="0.24987164"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69897"
                           xFract="0.63929343"
                           y3="3.27869"
                           yFract="0.63355374"
                           z3="6.50952"
                           zFract="0.24700371"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56041"
                           xFract="0.29367559"
                           y3="1.40596"
                           yFract="0.271679"
                           z3="8.77441"
                           zFract="0.35011452"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05696"
                           xFract="0.27763234"
                           y3="4.17772"
                           yFract="0.80727672"
                           z3="8.82776"
                           zFract="0.34454004"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54478"
                           xFract="0.79374878"
                           y3="1.40564"
                           yFract="0.27161716"
                           z3="8.95671"
                           zFract="0.35010107"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04084"
                           xFract="0.77754546"
                           y3="4.17821"
                           yFract="0.80737141"
                           z3="9.00946"
                           zFract="0.34450212"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.96495"
                           xFract="0.42522263"
                           y3="2.48423"
                           yFract="0.48003721"
                           z3="10.1835"
                           zFract="0.40262158"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.94895"
                           xFract="0.92531565"
                           y3="2.48306"
                           yFract="0.47981113"
                           z3="10.36618"
                           zFract="0.40262581"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22019"
                           xFract="0.13530935"
                           y3="0.71828"
                           yFract="0.13879598"
                           z3="6.21418"
                           zFract="0.2498417"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71406"
                           xFract="0.13895361"
                           y3="3.28084"
                           yFract="0.63396919"
                           z3="6.32785"
                           zFract="0.24704161"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20428"
                           xFract="0.63526729"
                           y3="0.71867"
                           yFract="0.13887134"
                           z3="6.39695"
                           zFract="0.24984712"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69799"
                           xFract="0.63890399"
                           y3="3.28103"
                           yFract="0.6340059"
                           z3="6.51036"
                           zFract="0.2470371"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55938"
                           xFract="0.29349146"
                           y3="1.40608"
                           yFract="0.27170218"
                           z3="8.77326"
                           zFract="0.35006993"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05669"
                           xFract="0.27748122"
                           y3="4.17882"
                           yFract="0.80748928"
                           z3="8.82706"
                           zFract="0.34451052"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54342"
                           xFract="0.79349396"
                           y3="1.40592"
                           yFract="0.27167127"
                           z3="8.95583"
                           zFract="0.3500681"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04066"
                           xFract="0.77750953"
                           y3="4.17827"
                           yFract="0.807383"
                           z3="9.00955"
                           zFract="0.34450616"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.96417"
                           xFract="0.42508713"
                           y3="2.48428"
                           yFract="0.48004687"
                           z3="10.18344"
                           zFract="0.40262101"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.94835"
                           xFract="0.92519298"
                           y3="2.48329"
                           yFract="0.47985557"
                           z3="10.36609"
                           zFract="0.4026233"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22006"
                           xFract="0.13477357"
                           y3="0.72362"
                           yFract="0.13982784"
                           z3="6.21205"
                           zFract="0.24974725"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.7132"
                           xFract="0.13823968"
                           y3="3.28676"
                           yFract="0.63511313"
                           z3="6.32961"
                           zFract="0.24710711"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.2043"
                           xFract="0.63475087"
                           y3="0.72407"
                           yFract="0.1399148"
                           z3="6.3957"
                           zFract="0.24978818"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69565"
                           xFract="0.63797192"
                           y3="3.28664"
                           yFract="0.63508994"
                           z3="6.51235"
                           zFract="0.24711615"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55693"
                           xFract="0.29305496"
                           y3="1.40635"
                           yFract="0.27175436"
                           z3="8.77051"
                           zFract="0.34996329"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05605"
                           xFract="0.27712083"
                           y3="4.18145"
                           yFract="0.80799748"
                           z3="8.82537"
                           zFract="0.34443925"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54015"
                           xFract="0.79287964"
                           y3="1.40661"
                           yFract="0.2718046"
                           z3="8.95371"
                           zFract="0.34998865"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04023"
                           xFract="0.77742304"
                           y3="4.17842"
                           yFract="0.80741198"
                           z3="9.00976"
                           zFract="0.3445156"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.96229"
                           xFract="0.42475865"
                           y3="2.48442"
                           yFract="0.48007392"
                           z3="10.18329"
                           zFract="0.40261938"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.94693"
                           xFract="0.92490115"
                           y3="2.48385"
                           yFract="0.47996378"
                           z3="10.36588"
                           zFract="0.40261746"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21975"
                           xFract="0.13444538"
                           y3="0.72649"
                           yFract="0.14038243"
                           z3="6.21174"
                           zFract="0.24973121"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71219"
                           xFract="0.1377711"
                           y3="3.28987"
                           yFract="0.63571409"
                           z3="6.32953"
                           zFract="0.24710186"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20388"
                           xFract="0.63450435"
                           y3="0.7259"
                           yFract="0.14026842"
                           z3="6.39592"
                           zFract="0.24979557"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69532"
                           xFract="0.63760957"
                           y3="3.28983"
                           yFract="0.63570636"
                           z3="6.51228"
                           zFract="0.2471095"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5564"
                           xFract="0.29291707"
                           y3="1.40686"
                           yFract="0.27185291"
                           z3="8.76946"
                           zFract="0.34992097"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05545"
                           xFract="0.27706843"
                           y3="4.18095"
                           yFract="0.80790087"
                           z3="8.8259"
                           zFract="0.34446313"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.53888"
                           xFract="0.79260813"
                           y3="1.40722"
                           yFract="0.27192247"
                           z3="8.95297"
                           zFract="0.34996071"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03985"
                           xFract="0.77735359"
                           y3="4.17848"
                           yFract="0.80742358"
                           z3="9.01012"
                           zFract="0.34453118"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.96093"
                           xFract="0.42451923"
                           y3="2.48454"
                           yFract="0.48009711"
                           z3="10.18194"
                           zFract="0.40256744"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.94553"
                           xFract="0.92469352"
                           y3="2.48357"
                           yFract="0.47990967"
                           z3="10.36573"
                           zFract="0.40261524"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21949"
                           xFract="0.13417176"
                           y3="0.72888"
                           yFract="0.14084425"
                           z3="6.21148"
                           zFract="0.24971777"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71135"
                           xFract="0.13738105"
                           y3="3.29246"
                           yFract="0.63621457"
                           z3="6.32945"
                           zFract="0.24709695"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20353"
                           xFract="0.63429843"
                           y3="0.72743"
                           yFract="0.14056406"
                           z3="6.39611"
                           zFract="0.249802"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69505"
                           xFract="0.63730926"
                           y3="3.29248"
                           yFract="0.63621843"
                           z3="6.51222"
                           zFract="0.24710389"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55596"
                           xFract="0.29280196"
                           y3="1.40729"
                           yFract="0.271936"
                           z3="8.76858"
                           zFract="0.34988549"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05496"
                           xFract="0.27702675"
                           y3="4.18053"
                           yFract="0.80781971"
                           z3="8.82634"
                           zFract="0.34448295"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.53782"
                           xFract="0.79238144"
                           y3="1.40773"
                           yFract="0.27202102"
                           z3="8.95235"
                           zFract="0.34993728"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03953"
                           xFract="0.77729613"
                           y3="4.17852"
                           yFract="0.80743131"
                           z3="9.01043"
                           zFract="0.34454459"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.9598"
                           xFract="0.42432027"
                           y3="2.48464"
                           yFract="0.48011643"
                           z3="10.18081"
                           zFract="0.40252394"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.94436"
                           xFract="0.92451866"
                           y3="2.48335"
                           yFract="0.47986716"
                           z3="10.36561"
                           zFract="0.40261358"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21959"
                           xFract="0.13428189"
                           y3="0.72791"
                           yFract="0.14065682"
                           z3="6.21159"
                           zFract="0.24972342"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71169"
                           xFract="0.13753909"
                           y3="3.29141"
                           yFract="0.63601167"
                           z3="6.32948"
                           zFract="0.24709884"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20367"
                           xFract="0.63438157"
                           y3="0.72681"
                           yFract="0.14044426"
                           z3="6.39603"
                           zFract="0.24979927"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69516"
                           xFract="0.63743164"
                           y3="3.2914"
                           yFract="0.63600974"
                           z3="6.51225"
                           zFract="0.2471064"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55614"
                           xFract="0.29284848"
                           y3="1.40712"
                           yFract="0.27190315"
                           z3="8.76893"
                           zFract="0.34989958"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05516"
                           xFract="0.2770439"
                           y3="4.1807"
                           yFract="0.80785256"
                           z3="8.82616"
                           zFract="0.34447484"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.53825"
                           xFract="0.7924737"
                           y3="1.40752"
                           yFract="0.27198044"
                           z3="8.9526"
                           zFract="0.34994673"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03966"
                           xFract="0.77731983"
                           y3="4.1785"
                           yFract="0.80742744"
                           z3="9.0103"
                           zFract="0.34453898"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.96026"
                           xFract="0.42440119"
                           y3="2.4846"
                           yFract="0.48010871"
                           z3="10.18126"
                           zFract="0.40254124"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.94483"
                           xFract="0.92458875"
                           y3="2.48344"
                           yFract="0.47988455"
                           z3="10.36566"
                           zFract="0.40261432"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21879"
                           xFract="0.13401309"
                           y3="0.72931"
                           yFract="0.14092734"
                           z3="6.21265"
                           zFract="0.24976671"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71114"
                           xFract="0.1372448"
                           y3="3.29351"
                           yFract="0.63641746"
                           z3="6.32838"
                           zFract="0.24705223"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20301"
                           xFract="0.6342113"
                           y3="0.72743"
                           yFract="0.14056406"
                           z3="6.39702"
                           zFract="0.24984048"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69546"
                           xFract="0.63730191"
                           y3="3.29327"
                           yFract="0.63637108"
                           z3="6.51108"
                           zFract="0.24705513"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55548"
                           xFract="0.29270036"
                           y3="1.40751"
                           yFract="0.27197851"
                           z3="8.76801"
                           zFract="0.34986308"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05455"
                           xFract="0.27690511"
                           y3="4.18108"
                           yFract="0.80792599"
                           z3="8.82677"
                           zFract="0.34450075"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.53931"
                           xFract="0.79263687"
                           y3="1.40767"
                           yFract="0.27200943"
                           z3="8.9521"
                           zFract="0.34992343"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03892"
                           xFract="0.77716408"
                           y3="4.17883"
                           yFract="0.80749121"
                           z3="9.01104"
                           zFract="0.34457059"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.9588"
                           xFract="0.42411229"
                           y3="2.48506"
                           yFract="0.48019759"
                           z3="10.18038"
                           zFract="0.40250826"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.9425"
                           xFract="0.92430904"
                           y3="2.48229"
                           yFract="0.47966234"
                           z3="10.36509"
                           zFract="0.40259852"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21903"
                           xFract="0.13409373"
                           y3="0.72889"
                           yFract="0.14084619"
                           z3="6.21233"
                           zFract="0.24975364"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.7113"
                           xFract="0.13733225"
                           y3="3.29288"
                           yFract="0.63629572"
                           z3="6.32871"
                           zFract="0.24706622"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20321"
                           xFract="0.63426214"
                           y3="0.72725"
                           yFract="0.14052928"
                           z3="6.39673"
                           zFract="0.24982839"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69537"
                           xFract="0.63734074"
                           y3="3.29271"
                           yFract="0.63626287"
                           z3="6.51143"
                           zFract="0.24707047"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55568"
                           xFract="0.29274445"
                           y3="1.4074"
                           yFract="0.27195725"
                           z3="8.76829"
                           zFract="0.34987418"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05473"
                           xFract="0.27694682"
                           y3="4.18096"
                           yFract="0.8079028"
                           z3="8.82659"
                           zFract="0.34449311"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.53899"
                           xFract="0.7925871"
                           y3="1.40763"
                           yFract="0.2720017"
                           z3="8.95225"
                           zFract="0.34993042"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03914"
                           xFract="0.77721057"
                           y3="4.17873"
                           yFract="0.80747189"
                           z3="9.01082"
                           zFract="0.34456119"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.95924"
                           xFract="0.42419949"
                           y3="2.48492"
                           yFract="0.48017054"
                           z3="10.18065"
                           zFract="0.4025184"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.94319"
                           xFract="0.92439193"
                           y3="2.48263"
                           yFract="0.47972804"
                           z3="10.36526"
                           zFract="0.40260325"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21896"
                           xFract="0.13407045"
                           y3="0.72901"
                           yFract="0.14086937"
                           z3="6.21242"
                           zFract="0.24975732"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71126"
                           xFract="0.13730822"
                           y3="3.29306"
                           yFract="0.63633051"
                           z3="6.32861"
                           zFract="0.24706198"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20315"
                           xFract="0.63424727"
                           y3="0.7273"
                           yFract="0.14053894"
                           z3="6.39681"
                           zFract="0.24983174"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.6954"
                           xFract="0.63733036"
                           y3="3.29287"
                           yFract="0.63629379"
                           z3="6.51133"
                           zFract="0.24706608"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55562"
                           xFract="0.29273151"
                           y3="1.40743"
                           yFract="0.27196305"
                           z3="8.76821"
                           zFract="0.34987101"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05468"
                           xFract="0.2769346"
                           y3="4.1810"
                           yFract="0.80791053"
                           z3="8.82664"
                           zFract="0.34449522"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.53908"
                           xFract="0.79260122"
                           y3="1.40764"
                           yFract="0.27200363"
                           z3="8.95221"
                           zFract="0.34992854"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03908"
                           xFract="0.77719763"
                           y3="4.17876"
                           yFract="0.80747768"
                           z3="9.01088"
                           zFract="0.34456375"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.95911"
                           xFract="0.42417385"
                           y3="2.48496"
                           yFract="0.48017827"
                           z3="10.18057"
                           zFract="0.4025154"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.94299"
                           xFract="0.92436804"
                           y3="2.48253"
                           yFract="0.47970871"
                           z3="10.36521"
                           zFract="0.40260185"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21829"
                           xFract="0.13395434"
                           y3="0.72905"
                           yFract="0.1408771"
                           z3="6.2134"
                           zFract="0.24979899"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71138"
                           xFract="0.13729945"
                           y3="3.29336"
                           yFract="0.63638848"
                           z3="6.3277"
                           zFract="0.24702406"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20265"
                           xFract="0.63415291"
                           y3="0.72741"
                           yFract="0.1405602"
                           z3="6.39741"
                           zFract="0.24985735"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69538"
                           xFract="0.63730006"
                           y3="3.29315"
                           yFract="0.6363479"
                           z3="6.51046"
                           zFract="0.24703017"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55576"
                           xFract="0.29272128"
                           y3="1.40778"
                           yFract="0.27203068"
                           z3="8.76778"
                           zFract="0.34985259"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05407"
                           xFract="0.27679004"
                           y3="4.18144"
                           yFract="0.80799555"
                           z3="8.82671"
                           zFract="0.34449897"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.53955"
                           xFract="0.79270596"
                           y3="1.40737"
                           yFract="0.27195146"
                           z3="8.95183"
                           zFract="0.34991223"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03826"
                           xFract="0.77700633"
                           y3="4.17932"
                           yFract="0.8075859"
                           z3="9.01115"
                           zFract="0.34457603"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.95879"
                           xFract="0.42411446"
                           y3="2.48502"
                           yFract="0.48018986"
                           z3="10.18132"
                           zFract="0.40254676"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.94335"
                           xFract="0.92442932"
                           y3="2.48252"
                           yFract="0.47970678"
                           z3="10.36564"
                           zFract="0.40261853"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21812"
                           xFract="0.13392489"
                           y3="0.72906"
                           yFract="0.14087904"
                           z3="6.21365"
                           zFract="0.24980961"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71142"
                           xFract="0.13729845"
                           y3="3.29344"
                           yFract="0.63640393"
                           z3="6.32747"
                           zFract="0.24701444"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20252"
                           xFract="0.6341292"
                           y3="0.72743"
                           yFract="0.14056406"
                           z3="6.39757"
                           zFract="0.24986418"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69537"
                           xFract="0.63729165"
                           y3="3.29322"
                           yFract="0.63636142"
                           z3="6.51023"
                           zFract="0.2470207"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5558"
                           xFract="0.29271932"
                           y3="1.40787"
                           yFract="0.27204807"
                           z3="8.76767"
                           zFract="0.34984786"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05391"
                           xFract="0.27675168"
                           y3="4.18156"
                           yFract="0.80801874"
                           z3="8.82673"
                           zFract="0.34450002"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.53968"
                           xFract="0.79273544"
                           y3="1.40729"
                           yFract="0.271936"
                           z3="8.95173"
                           zFract="0.34990793"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03805"
                           xFract="0.7769567"
                           y3="4.17947"
                           yFract="0.80761488"
                           z3="9.01122"
                           zFract="0.3445792"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.9587"
                           xFract="0.42409746"
                           y3="2.48504"
                           yFract="0.48019373"
                           z3="10.18152"
                           zFract="0.40255513"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.94344"
                           xFract="0.92444537"
                           y3="2.48251"
                           yFract="0.47970485"
                           z3="10.36575"
                           zFract="0.40262282"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.2182"
                           xFract="0.13393829"
                           y3="0.72906"
                           yFract="0.14087904"
                           z3="6.21353"
                           zFract="0.24980451"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.7114"
                           xFract="0.13729895"
                           y3="3.2934"
                           yFract="0.63639621"
                           z3="6.32758"
                           zFract="0.24701905"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20258"
                           xFract="0.63414022"
                           y3="0.72742"
                           yFract="0.14056213"
                           z3="6.3975"
                           zFract="0.24986119"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69537"
                           xFract="0.6372955"
                           y3="3.29318"
                           yFract="0.63635369"
                           z3="6.51034"
                           zFract="0.24702525"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55578"
                           xFract="0.29271982"
                           y3="1.40783"
                           yFract="0.27204034"
                           z3="8.76773"
                           zFract="0.34985042"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05399"
                           xFract="0.27677086"
                           y3="4.1815"
                           yFract="0.80800715"
                           z3="8.82672"
                           zFract="0.3444995"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.53962"
                           xFract="0.79272153"
                           y3="1.40733"
                           yFract="0.27194373"
                           z3="8.95178"
                           zFract="0.34991007"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03815"
                           xFract="0.7769802"
                           y3="4.1794"
                           yFract="0.80760135"
                           z3="9.01119"
                           zFract="0.34457782"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.95874"
                           xFract="0.42410512"
                           y3="2.48503"
                           yFract="0.4801918"
                           z3="10.18143"
                           zFract="0.40255136"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.9434"
                           xFract="0.9244377"
                           y3="2.48252"
                           yFract="0.47970678"
                           z3="10.3657"
                           zFract="0.40262086"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21743"
                           xFract="0.13382757"
                           y3="0.72887"
                           yFract="0.14084232"
                           z3="6.21414"
                           zFract="0.24983164"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.7117"
                           xFract="0.13734729"
                           y3="3.29342"
                           yFract="0.63640007"
                           z3="6.32676"
                           zFract="0.24698476"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20208"
                           xFract="0.63403623"
                           y3="0.72763"
                           yFract="0.14060271"
                           z3="6.39786"
                           zFract="0.24987684"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69538"
                           xFract="0.63728947"
                           y3="3.29326"
                           yFract="0.63636915"
                           z3="6.5095"
                           zFract="0.24699078"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55611"
                           xFract="0.29269907"
                           y3="1.40862"
                           yFract="0.272193"
                           z3="8.76765"
                           zFract="0.34984518"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05347"
                           xFract="0.27672031"
                           y3="4.18112"
                           yFract="0.80793372"
                           z3="8.82718"
                           zFract="0.34452014"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.53971"
                           xFract="0.79265865"
                           y3="1.40814"
                           yFract="0.27210025"
                           z3="8.95184"
                           zFract="0.34991112"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03709"
                           xFract="0.77681992"
                           y3="4.17922"
                           yFract="0.80756657"
                           z3="9.0119"
                           zFract="0.34460974"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.95863"
                           xFract="0.4240761"
                           y3="2.48514"
                           yFract="0.48021305"
                           z3="10.18209"
                           zFract="0.40257845"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.94333"
                           xFract="0.92438458"
                           y3="2.48295"
                           yFract="0.47978987"
                           z3="10.36585"
                           zFract="0.40262654"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="18">-0.000 -0.001 -0.000 -0.001 0.001 -0.000 0.001 -0.000 -0.001 0.001 -0.001 0.001 -0.006 -0.004 -0.006 -0.004 0.004 0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="18">0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.003 -0.002 -0.003 -0.002 0.218 0.218</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="18">-0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.002 -0.000 0.002 -0.000 0.097 0.022 0.097 0.022 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="18">-0.001 -0.000 -0.001 -0.000 0.001 -0.000 0.001 -0.000 0.002 0.001 0.002 0.001 0.088 0.016 0.088 0.016 0.222 0.222</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.012</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.427</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.241</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.656</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-40.76958369</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-40.76554484</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-40.76823740</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-6.3101</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3044481E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798"
                        xFract="0.3364193"
                        y3="1.74099"
                        yFract="0.33641812"
                        z3="1.46949"
                        zFract="0.05000608"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.49445"
                        xFract="0.33641921"
                        y3="4.32853"
                        yFract="0.83641831"
                        z3="1.65211"
                        zFract="0.05000587"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="5.9921"
                        xFract="0.83641981"
                        y3="1.74099"
                        yFract="0.33641812"
                        z3="1.65211"
                        zFract="0.05000587"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47857"
                        xFract="0.83641971"
                        y3="4.32853"
                        yFract="0.83641831"
                        z3="1.83474"
                        zFract="0.05000607"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="4.34916"
                        xFract="0.48641916"
                        y3="2.51726"
                        yFract="0.48641972"
                        z3="4.02624"
                        zFract="0.15000606"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="5.83563"
                        xFract="0.48641906"
                        y3="5.1048"
                        yFract="0.98641991"
                        z3="4.20886"
                        zFract="0.15000586"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327"
                        xFract="0.98641798"
                        y3="2.51726"
                        yFract="0.48641972"
                        z3="4.20886"
                        zFract="0.15000588"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="8.81974"
                        xFract="0.98641789"
                        y3="5.1048"
                        yFract="0.98641991"
                        z3="4.39149"
                        zFract="0.15000608"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.21743"
                        xFract="0.13382757"
                        y3="0.72887"
                        yFract="0.14084232"
                        z3="6.21414"
                        zFract="0.24983164"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.7117"
                        xFract="0.13734729"
                        y3="3.29342"
                        yFract="0.63640007"
                        z3="6.32676"
                        zFract="0.24698476"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.20208"
                        xFract="0.63403623"
                        y3="0.72763"
                        yFract="0.14060271"
                        z3="6.39786"
                        zFract="0.24987684"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.69538"
                        xFract="0.63728947"
                        y3="3.29326"
                        yFract="0.63636915"
                        z3="6.5095"
                        zFract="0.24699078"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.55611"
                        xFract="0.29269907"
                        y3="1.40862"
                        yFract="0.272193"
                        z3="8.76765"
                        zFract="0.34984518"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.05347"
                        xFract="0.27672031"
                        y3="4.18112"
                        yFract="0.80793372"
                        z3="8.82718"
                        zFract="0.34452014"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.53971"
                        xFract="0.79265865"
                        y3="1.40814"
                        yFract="0.27210025"
                        z3="8.95184"
                        zFract="0.34991112"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.03709"
                        xFract="0.77681992"
                        y3="4.17922"
                        yFract="0.80756657"
                        z3="9.0119"
                        zFract="0.34460974"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.95863"
                        xFract="0.4240761"
                        y3="2.48514"
                        yFract="0.48021305"
                        z3="10.18209"
                        zFract="0.40257845"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.94333"
                        xFract="0.92438458"
                        y3="2.48295"
                        yFract="0.47978987"
                        z3="10.36585"
                        zFract="0.40262654"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Au16O2">
                  <atomArray count="16 2" elementType="Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3183.4636000000014</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
