<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-26T14:49:53.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06847274"
                        xFract="0.13925849"
                        y3="0.60604175"
                        yFract="0.13512275"
                        z3="5.38722596"
                        zFract="0.24991025"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35816834"
                        xFract="0.13897999"
                        y3="2.85355785"
                        yFract="0.63622776"
                        z3="5.46604344"
                        zFract="0.24615143"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6509745"
                        xFract="0.6384404"
                        y3="0.60685876"
                        yFract="0.13530491"
                        z3="5.5439447"
                        zFract="0.24984627"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94050776"
                        xFract="0.63841962"
                        y3="2.85177179"
                        yFract="0.63582954"
                        z3="5.70252563"
                        zFract="0.24985308"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23147414"
                        xFract="0.29022055"
                        y3="1.27125362"
                        yFract="0.28343804"
                        z3="7.58804597"
                        zFract="0.34921118"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52243082"
                        xFract="0.29036419"
                        y3="3.51716401"
                        yFract="0.78418504"
                        z3="7.74721403"
                        zFract="0.3492399"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80893287"
                        xFract="0.78863411"
                        y3="1.27021029"
                        yFract="0.28320542"
                        z3="7.9050183"
                        zFract="0.35672075"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10613338"
                        xFract="0.78949482"
                        y3="3.520533"
                        yFract="0.78493619"
                        z3="7.9051098"
                        zFract="0.34922369"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.44277316"
                        xFract="0.82990386"
                        y3="2.00196224"
                        yFract="0.44635645"
                        z3="9.9994314"
                        zFract="0.45242041"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.07916927"
                        xFract="0.95241345"
                        y3="2.00668278"
                        yFract="0.44740894"
                        z3="9.95955158"
                        zFract="0.44869588"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.34446932"
                        xFract="0.95285633"
                        y3="4.20523761"
                        yFract="0.93759757"
                        z3="8.91793059"
                        zFract="0.39226101"/>
               </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 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="H3Cu16">
                  <atomArray count="3 16" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06847274"
                        xFract="0.13925849"
                        y3="0.60604176"
                        yFract="0.13512275"
                        z3="5.38722605"
                        zFract="0.24991025"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35816831"
                        xFract="0.13897999"
                        y3="2.85355783"
                        yFract="0.63622776"
                        z3="5.4660435"
                        zFract="0.24615143"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65097447"
                        xFract="0.6384404"
                        y3="0.60685874"
                        yFract="0.13530491"
                        z3="5.54394465"
                        zFract="0.24984627"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94050777"
                        xFract="0.63841962"
                        y3="2.85177179"
                        yFract="0.63582954"
                        z3="5.70252554"
                        zFract="0.24985308"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23147417"
                        xFract="0.29022055"
                        y3="1.27125363"
                        yFract="0.28343804"
                        z3="7.58804595"
                        zFract="0.34921118"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.5224308"
                        xFract="0.29036419"
                        y3="3.517164"
                        yFract="0.78418504"
                        z3="7.74721407"
                        zFract="0.3492399"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80893288"
                        xFract="0.78863411"
                        y3="1.27021029"
                        yFract="0.28320542"
                        z3="7.90501834"
                        zFract="0.35672075"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10613341"
                        xFract="0.78949482"
                        y3="3.52053302"
                        yFract="0.78493619"
                        z3="7.90510974"
                        zFract="0.34922369"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.44277316"
                        xFract="0.82990386"
                        y3="2.00196225"
                        yFract="0.44635645"
                        z3="9.99943145"
                        zFract="0.45242041"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.07916927"
                        xFract="0.95241345"
                        y3="2.00668279"
                        yFract="0.44740894"
                        z3="9.95955166"
                        zFract="0.44869588"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.34446931"
                        xFract="0.95285633"
                        y3="4.20523764"
                        yFract="0.93759757"
                        z3="8.91793059"
                        zFract="0.39226101"/>
               </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 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="H3Cu16">
                  <atomArray count="3 16" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">179.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Cu H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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               </module>
            </module>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.06847"
                           xFract="0.13925815"
                           y3="0.60604"
                           yFract="0.13512236"
                           z3="5.38723"
                           zFract="0.24991045"/>
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                           id="a10"
                           x3="2.35817"
                           xFract="0.13898007"
                           y3="2.85356"
                           yFract="0.63622824"
                           z3="5.46604"
                           zFract="0.24615126"/>
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                           id="a11"
                           x3="3.65097"
                           xFract="0.63843939"
                           y3="0.60686"
                           yFract="0.13530519"
                           z3="5.54394"
                           zFract="0.24984606"/>
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                           id="a12"
                           x3="4.94051"
                           xFract="0.63842025"
                           y3="2.85177"
                           yFract="0.63582914"
                           z3="5.70253"
                           zFract="0.24985328"/>
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                           id="a13"
                           x3="2.23147"
                           xFract="0.29022015"
                           y3="1.27125"
                           yFract="0.28343723"
                           z3="7.58805"
                           zFract="0.34921139"/>
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                           id="a14"
                           x3="3.52243"
                           xFract="0.29036448"
                           y3="3.51716"
                           yFract="0.78418415"
                           z3="7.74721"
                           zFract="0.34923972"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80893"
                           xFract="0.78863359"
                           y3="1.27021"
                           yFract="0.28320535"
                           z3="7.90502"
                           zFract="0.35672084"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10613"
                           xFract="0.7894945"
                           y3="3.52053"
                           yFract="0.78493552"
                           z3="7.90511"
                           zFract="0.34922371"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.44277"
                           xFract="0.8299035"
                           y3="2.00196"
                           yFract="0.44635595"
                           z3="9.99943"
                           zFract="0.45242036"/>
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                           id="a18"
                           x3="6.07917"
                           xFract="0.9524139"
                           y3="2.00668"
                           yFract="0.44740832"
                           z3="9.95955"
                           zFract="0.44869581"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34447"
                           xFract="0.9528562"
                           y3="4.20524"
                           yFract="0.9375981"
                           z3="8.91793"
                           zFract="0.39226098"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.06811"
                           xFract="0.13906194"
                           y3="0.60718"
                           yFract="0.13537653"
                           z3="5.38674"
                           zFract="0.24988648"/>
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                           x3="2.3578"
                           xFract="0.13899517"
                           y3="2.85278"
                           yFract="0.63605433"
                           z3="5.46886"
                           zFract="0.24628659"/>
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                           y3="0.60783"
                           yFract="0.13552146"
                           z3="5.5433"
                           zFract="0.24981317"/>
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                           x3="4.94053"
                           xFract="0.63855739"
                           y3="2.85057"
                           yFract="0.63556159"
                           z3="5.70553"
                           zFract="0.24999668"/>
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                           x3="2.23338"
                           xFract="0.29057275"
                           y3="1.2714"
                           yFract="0.28347068"
                           z3="7.58378"
                           zFract="0.3490043"/>
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                           id="a14"
                           x3="3.52285"
                           xFract="0.29055896"
                           y3="3.51614"
                           yFract="0.78395673"
                           z3="7.74603"
                           zFract="0.34918457"/>
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                           id="a15"
                           x3="4.80779"
                           xFract="0.78827659"
                           y3="1.27144"
                           yFract="0.28347959"
                           z3="7.89847"
                           zFract="0.35641324"/>
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                           id="a16"
                           x3="6.10567"
                           xFract="0.7893356"
                           y3="3.52116"
                           yFract="0.78507598"
                           z3="7.90276"
                           zFract="0.34911319"/>
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                           x3="5.39194"
                           xFract="0.8200999"
                           y3="2.00175"
                           yFract="0.44630913"
                           z3="10.0064"
                           zFract="0.45289601"/>
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                           x3="6.12945"
                           xFract="0.96211116"
                           y3="2.00689"
                           yFract="0.44745514"
                           z3="9.95972"
                           zFract="0.44855839"/>
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                           xFract="0.95295648"
                           y3="4.20425"
                           yFract="0.93737737"
                           z3="8.91952"
                           zFract="0.39233774"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06808"
                           xFract="0.13904504"
                           y3="0.60728"
                           yFract="0.13539883"
                           z3="5.3867"
                           zFract="0.24988452"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35776"
                           xFract="0.13899521"
                           y3="2.85271"
                           yFract="0.63603872"
                           z3="5.4691"
                           zFract="0.24629814"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65138"
                           xFract="0.63840204"
                           y3="0.60791"
                           yFract="0.13553929"
                           z3="5.54324"
                           zFract="0.24981012"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94053"
                           xFract="0.6385685"
                           y3="2.85047"
                           yFract="0.63553929"
                           z3="5.70579"
                           zFract="0.2500091"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23354"
                           xFract="0.29060257"
                           y3="1.27141"
                           yFract="0.28347291"
                           z3="7.58341"
                           zFract="0.34898637"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52288"
                           xFract="0.29057364"
                           y3="3.51606"
                           yFract="0.78393889"
                           z3="7.74592"
                           zFract="0.34917943"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80769"
                           xFract="0.78824615"
                           y3="1.27154"
                           yFract="0.28350189"
                           z3="7.8979"
                           zFract="0.35638649"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10563"
                           xFract="0.7893212"
                           y3="3.52122"
                           yFract="0.78508936"
                           z3="7.90255"
                           zFract="0.3491033"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.38753"
                           xFract="0.81924954"
                           y3="2.00173"
                           yFract="0.44630467"
                           z3="10.00701"
                           zFract="0.45293753"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.13382"
                           xFract="0.96295379"
                           y3="2.00691"
                           yFract="0.4474596"
                           z3="9.95973"
                           zFract="0.44854622"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34441"
                           xFract="0.95296343"
                           y3="4.20417"
                           yFract="0.93735954"
                           z3="8.91966"
                           zFract="0.39234451"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06808"
                           xFract="0.13904615"
                           y3="0.60727"
                           yFract="0.1353966"
                           z3="5.3867"
                           zFract="0.24988453"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35777"
                           xFract="0.13899603"
                           y3="2.85272"
                           yFract="0.63604095"
                           z3="5.46908"
                           zFract="0.24629715"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65138"
                           xFract="0.63840315"
                           y3="0.6079"
                           yFract="0.13553706"
                           z3="5.54325"
                           zFract="0.24981061"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94053"
                           xFract="0.63856739"
                           y3="2.85048"
                           yFract="0.63554152"
                           z3="5.70577"
                           zFract="0.25000814"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23353"
                           xFract="0.29060064"
                           y3="1.27141"
                           yFract="0.28347291"
                           z3="7.58344"
                           zFract="0.34898782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52288"
                           xFract="0.29057364"
                           y3="3.51606"
                           yFract="0.78393889"
                           z3="7.74593"
                           zFract="0.34917991"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8077"
                           xFract="0.78824919"
                           y3="1.27153"
                           yFract="0.28349966"
                           z3="7.89795"
                           zFract="0.35638884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10563"
                           xFract="0.78932231"
                           y3="3.52121"
                           yFract="0.78508713"
                           z3="7.90257"
                           zFract="0.34910426"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.38789"
                           xFract="0.81931914"
                           y3="2.00173"
                           yFract="0.44630467"
                           z3="10.00696"
                           zFract="0.45293413"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.13346"
                           xFract="0.96288419"
                           y3="2.00691"
                           yFract="0.4474596"
                           z3="9.95973"
                           zFract="0.44854726"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34441"
                           xFract="0.95296232"
                           y3="4.20418"
                           yFract="0.93736177"
                           z3="8.91965"
                           zFract="0.39234402"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06773"
                           xFract="0.13885965"
                           y3="0.60834"
                           yFract="0.13563517"
                           z3="5.38616"
                           zFract="0.2498583"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35739"
                           xFract="0.13900031"
                           y3="2.85202"
                           yFract="0.63588488"
                           z3="5.47173"
                           zFract="0.24642436"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65176"
                           xFract="0.63837666"
                           y3="0.6088"
                           yFract="0.13573773"
                           z3="5.54251"
                           zFract="0.24977312"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94055"
                           xFract="0.63869675"
                           y3="2.84935"
                           yFract="0.63528958"
                           z3="5.70863"
                           zFract="0.25014482"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23526"
                           xFract="0.29091511"
                           y3="1.27159"
                           yFract="0.28351304"
                           z3="7.57938"
                           zFract="0.3487911"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52313"
                           xFract="0.29072082"
                           y3="3.51517"
                           yFract="0.78374046"
                           z3="7.74477"
                           zFract="0.34912598"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80681"
                           xFract="0.78795274"
                           y3="1.27265"
                           yFract="0.28374938"
                           z3="7.89192"
                           zFract="0.35610522"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10529"
                           xFract="0.7891955"
                           y3="3.52176"
                           yFract="0.78520976"
                           z3="7.90059"
                           zFract="0.34901097"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.38772"
                           xFract="0.81927073"
                           y3="2.00187"
                           yFract="0.44633588"
                           z3="10.01042"
                           zFract="0.45309753"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.1330"
                           xFract="0.96281636"
                           y3="2.00672"
                           yFract="0.44741724"
                           z3="9.96269"
                           zFract="0.44868846"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34437"
                           xFract="0.95305344"
                           y3="4.20329"
                           yFract="0.93716333"
                           z3="8.92103"
                           zFract="0.39241069"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06666"
                           xFract="0.13829739"
                           y3="0.61154"
                           yFract="0.13634864"
                           z3="5.38454"
                           zFract="0.24977966"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35627"
                           xFract="0.13901479"
                           y3="2.84994"
                           yFract="0.63542113"
                           z3="5.47968"
                           zFract="0.24680591"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6529"
                           xFract="0.63830052"
                           y3="0.61147"
                           yFract="0.13633303"
                           z3="5.54028"
                           zFract="0.24966022"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94063"
                           xFract="0.63908761"
                           y3="2.84597"
                           yFract="0.63453598"
                           z3="5.71724"
                           zFract="0.25055619"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24045"
                           xFract="0.29185851"
                           y3="1.27213"
                           yFract="0.28363344"
                           z3="7.56718"
                           zFract="0.34819999"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52388"
                           xFract="0.29116124"
                           y3="3.51251"
                           yFract="0.78314739"
                           z3="7.7413"
                           zFract="0.34896465"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80413"
                           xFract="0.78706256"
                           y3="1.2760"
                           yFract="0.28449629"
                           z3="7.87386"
                           zFract="0.35525584"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10426"
                           xFract="0.78881312"
                           y3="3.52341"
                           yFract="0.78557764"
                           z3="7.89463"
                           zFract="0.34873017"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.38721"
                           xFract="0.81912659"
                           y3="2.00228"
                           yFract="0.4464273"
                           z3="10.02079"
                           zFract="0.45358726"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.13163"
                           xFract="0.96261481"
                           y3="2.00615"
                           yFract="0.44729015"
                           z3="9.97156"
                           zFract="0.44911159"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34426"
                           xFract="0.95332648"
                           y3="4.20064"
                           yFract="0.93657249"
                           z3="8.92517"
                           zFract="0.39261063"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06454"
                           xFract="0.13717673"
                           y3="0.61794"
                           yFract="0.13777558"
                           z3="5.3813"
                           zFract="0.24962232"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35403"
                           xFract="0.13904598"
                           y3="2.84576"
                           yFract="0.63448916"
                           z3="5.49558"
                           zFract="0.24756903"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65518"
                           xFract="0.63814602"
                           y3="0.61683"
                           yFract="0.13752809"
                           z3="5.53584"
                           zFract="0.24943535"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94077"
                           xFract="0.63986546"
                           y3="2.83921"
                           yFract="0.63302877"
                           z3="5.73446"
                           zFract="0.251379"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25083"
                           xFract="0.29374532"
                           y3="1.27321"
                           yFract="0.28387423"
                           z3="7.54279"
                           zFract="0.34701826"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52539"
                           xFract="0.29204513"
                           y3="3.50718"
                           yFract="0.78195901"
                           z3="7.73436"
                           zFract="0.34864197"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79878"
                           xFract="0.78528302"
                           y3="1.28271"
                           yFract="0.28599235"
                           z3="7.83773"
                           zFract="0.35355655"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10221"
                           xFract="0.78805029"
                           y3="3.52671"
                           yFract="0.78631341"
                           z3="7.88272"
                           zFract="0.34816902"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.38619"
                           xFract="0.81883833"
                           y3="2.0031"
                           yFract="0.44661012"
                           z3="10.04154"
                           zFract="0.45456718"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.1289"
                           xFract="0.96221252"
                           y3="2.00502"
                           yFract="0.44703821"
                           z3="9.98931"
                           zFract="0.44995826"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34402"
                           xFract="0.95386983"
                           y3="4.19533"
                           yFract="0.93538857"
                           z3="8.93346"
                           zFract="0.39301106"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
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                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0603"
                           xFract="0.13493542"
                           y3="0.63074"
                           yFract="0.14062946"
                           z3="5.37482"
                           zFract="0.24930765"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34954"
                           xFract="0.13910419"
                           y3="2.83742"
                           yFract="0.63262967"
                           z3="5.52737"
                           zFract="0.2490948"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65975"
                           xFract="0.63784005"
                           y3="0.62754"
                           yFract="0.13991599"
                           z3="5.52696"
                           zFract="0.24898559"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94107"
                           xFract="0.64142613"
                           y3="2.82568"
                           yFract="0.63001213"
                           z3="5.7689"
                           zFract="0.25302456"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27159"
                           xFract="0.29751894"
                           y3="1.27537"
                           yFract="0.28435583"
                           z3="7.49401"
                           zFract="0.34465479"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5284"
                           xFract="0.29381097"
                           y3="3.49652"
                           yFract="0.77958226"
                           z3="7.72048"
                           zFract="0.34799666"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78807"
                           xFract="0.78172312"
                           y3="1.29612"
                           yFract="0.28898223"
                           z3="7.76547"
                           zFract="0.35015803"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09809"
                           xFract="0.78652076"
                           y3="3.53331"
                           yFract="0.78778494"
                           z3="7.85891"
                           zFract="0.34704726"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.38416"
                           xFract="0.81826262"
                           y3="2.00475"
                           yFract="0.44697801"
                           z3="10.08304"
                           zFract="0.45652699"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.12343"
                           xFract="0.96140712"
                           y3="2.00275"
                           yFract="0.44653209"
                           z3="10.0248"
                           zFract="0.45165117"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34354"
                           xFract="0.9549554"
                           y3="4.18472"
                           yFract="0.93302297"
                           z3="8.95004"
                           zFract="0.3938119"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06179"
                           xFract="0.13572326"
                           y3="0.62624"
                           yFract="0.13962614"
                           z3="5.3771"
                           zFract="0.24941836"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35112"
                           xFract="0.13908312"
                           y3="2.84036"
                           yFract="0.63328517"
                           z3="5.51619"
                           zFract="0.2485582"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65814"
                           xFract="0.6379475"
                           y3="0.62377"
                           yFract="0.13907543"
                           z3="5.53008"
                           zFract="0.24914364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94097"
                           xFract="0.64087925"
                           y3="2.83043"
                           yFract="0.63107119"
                           z3="5.75679"
                           zFract="0.25244593"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26429"
                           xFract="0.29619204"
                           y3="1.27461"
                           yFract="0.28418638"
                           z3="7.51117"
                           zFract="0.34548621"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52734"
                           xFract="0.29318956"
                           y3="3.50027"
                           yFract="0.78041836"
                           z3="7.72537"
                           zFract="0.34822401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79184"
                           xFract="0.78297507"
                           y3="1.29141"
                           yFract="0.2879321"
                           z3="7.79088"
                           zFract="0.35135309"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09954"
                           xFract="0.78705875"
                           y3="3.53099"
                           yFract="0.78726768"
                           z3="7.86728"
                           zFract="0.34744159"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.38487"
                           xFract="0.8184643"
                           y3="2.00417"
                           yFract="0.44684869"
                           z3="10.06845"
                           zFract="0.455838"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.12535"
                           xFract="0.96169057"
                           y3="2.00354"
                           yFract="0.44670823"
                           z3="10.01232"
                           zFract="0.45105588"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34371"
                           xFract="0.954574"
                           y3="4.18845"
                           yFract="0.93385461"
                           z3="8.94421"
                           zFract="0.3935303"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06215"
                           xFract="0.13608051"
                           y3="0.62365"
                           yFract="0.13904868"
                           z3="5.36952"
                           zFract="0.24906426"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35136"
                           xFract="0.1388341"
                           y3="2.84302"
                           yFract="0.63387825"
                           z3="5.51581"
                           zFract="0.24853515"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65924"
                           xFract="0.63838673"
                           y3="0.62173"
                           yFract="0.13862059"
                           z3="5.51766"
                           zFract="0.24855827"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94032"
                           xFract="0.64045705"
                           y3="2.8331"
                           yFract="0.63166649"
                           z3="5.75627"
                           zFract="0.25241883"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26337"
                           xFract="0.29606194"
                           y3="1.27418"
                           yFract="0.2840905"
                           z3="7.49691"
                           zFract="0.34481723"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52013"
                           xFract="0.29100823"
                           y3="3.50736"
                           yFract="0.78199914"
                           z3="7.72706"
                           zFract="0.34831266"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79471"
                           xFract="0.78461723"
                           y3="1.28162"
                           yFract="0.28574932"
                           z3="7.77032"
                           zFract="0.35039177"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10571"
                           xFract="0.78773626"
                           y3="3.53563"
                           yFract="0.78830221"
                           z3="7.86773"
                           zFract="0.34743726"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.38688"
                           xFract="0.81881513"
                           y3="2.00451"
                           yFract="0.4469245"
                           z3="10.0892"
                           zFract="0.45680999"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.11994"
                           xFract="0.96076572"
                           y3="2.00245"
                           yFract="0.4464652"
                           z3="10.03117"
                           zFract="0.45196208"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34414"
                           xFract="0.95466269"
                           y3="4.1884"
                           yFract="0.93384346"
                           z3="8.94036"
                           zFract="0.39334762"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06299"
                           xFract="0.13690039"
                           y3="0.61773"
                           yFract="0.13772876"
                           z3="5.35213"
                           zFract="0.24825179"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35192"
                           xFract="0.13826488"
                           y3="2.84912"
                           yFract="0.6352383"
                           z3="5.51496"
                           zFract="0.24848327"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66175"
                           xFract="0.63939176"
                           y3="0.61705"
                           yFract="0.13757714"
                           z3="5.48918"
                           zFract="0.24721602"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93883"
                           xFract="0.63949151"
                           y3="2.8392"
                           yFract="0.63302654"
                           z3="5.75506"
                           zFract="0.25235589"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26125"
                           xFract="0.29575981"
                           y3="1.27321"
                           yFract="0.28387423"
                           z3="7.4642"
                           zFract="0.34328271"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5036"
                           xFract="0.28600552"
                           y3="3.52363"
                           yFract="0.78562669"
                           z3="7.73095"
                           zFract="0.3485166"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8013"
                           xFract="0.7883835"
                           y3="1.25918"
                           yFract="0.28074611"
                           z3="7.72317"
                           zFract="0.34818712"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11987"
                           xFract="0.78929432"
                           y3="3.54625"
                           yFract="0.79067004"
                           z3="7.86875"
                           zFract="0.34742675"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.39149"
                           xFract="0.81962197"
                           y3="2.00527"
                           yFract="0.44709395"
                           z3="10.13677"
                           zFract="0.45903832"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.10754"
                           xFract="0.95864609"
                           y3="1.99995"
                           yFract="0.4459078"
                           z3="10.0744"
                           zFract="0.45404032"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34513"
                           xFract="0.95486852"
                           y3="4.18827"
                           yFract="0.93381448"
                           z3="8.93153"
                           zFract="0.39292865"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06377"
                           xFract="0.13728886"
                           y3="0.61559"
                           yFract="0.13725162"
                           z3="5.34656"
                           zFract="0.24799049"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35242"
                           xFract="0.13814275"
                           y3="2.85109"
                           yFract="0.63567753"
                           z3="5.5122"
                           zFract="0.2483484"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66191"
                           xFract="0.63961705"
                           y3="0.6153"
                           yFract="0.13718696"
                           z3="5.48136"
                           zFract="0.24684977"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93831"
                           xFract="0.63910999"
                           y3="2.84173"
                           yFract="0.63359063"
                           z3="5.75324"
                           zFract="0.25226735"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25976"
                           xFract="0.29549951"
                           y3="1.27296"
                           yFract="0.28381849"
                           z3="7.45702"
                           zFract="0.34294889"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50134"
                           xFract="0.28519987"
                           y3="3.52695"
                           yFract="0.78636692"
                           z3="7.73199"
                           zFract="0.34856661"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80356"
                           xFract="0.78932354"
                           y3="1.25465"
                           yFract="0.27973611"
                           z3="7.71269"
                           zFract="0.34769404"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12175"
                           xFract="0.78951784"
                           y3="3.54751"
                           yFract="0.79095097"
                           z3="7.86924"
                           zFract="0.34744233"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.38367"
                           xFract="0.8180857"
                           y3="2.00549"
                           yFract="0.447143"
                           z3="10.15132"
                           zFract="0.45974655"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.11314"
                           xFract="0.95981203"
                           y3="1.9992"
                           yFract="0.44574058"
                           z3="10.08625"
                           zFract="0.45458413"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34522"
                           xFract="0.95477264"
                           y3="4.18929"
                           yFract="0.9340419"
                           z3="8.92902"
                           zFract="0.39280834"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06471"
                           xFract="0.13775713"
                           y3="0.61301"
                           yFract="0.13667639"
                           z3="5.33988"
                           zFract="0.24767713"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35301"
                           xFract="0.1379936"
                           y3="2.85346"
                           yFract="0.63620594"
                           z3="5.5089"
                           zFract="0.24818715"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66211"
                           xFract="0.63988783"
                           y3="0.61321"
                           yFract="0.13672098"
                           z3="5.47196"
                           zFract="0.24640948"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9377"
                           xFract="0.63865554"
                           y3="2.84476"
                           yFract="0.6342662"
                           z3="5.75107"
                           zFract="0.25216174"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25796"
                           xFract="0.29518595"
                           y3="1.27265"
                           yFract="0.28374938"
                           z3="7.4484"
                           zFract="0.34254817"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49861"
                           xFract="0.28423005"
                           y3="3.53093"
                           yFract="0.7872543"
                           z3="7.73324"
                           zFract="0.34862677"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80628"
                           xFract="0.79045357"
                           y3="1.24921"
                           yFract="0.27852321"
                           z3="7.70011"
                           zFract="0.34710214"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12402"
                           xFract="0.78978899"
                           y3="3.54902"
                           yFract="0.79128764"
                           z3="7.86984"
                           zFract="0.34746154"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.37428"
                           xFract="0.81624035"
                           y3="2.00576"
                           yFract="0.4472032"
                           z3="10.16879"
                           zFract="0.46059689"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.11987"
                           xFract="0.96121309"
                           y3="1.9983"
                           yFract="0.44553992"
                           z3="10.10049"
                           zFract="0.45523763"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34531"
                           xFract="0.95465454"
                           y3="4.19051"
                           yFract="0.93431391"
                           z3="8.9260"
                           zFract="0.39266365"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06595"
                           xFract="0.13821454"
                           y3="0.61105"
                           yFract="0.13623939"
                           z3="5.33426"
                           zFract="0.24741184"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35373"
                           xFract="0.13794399"
                           y3="2.85516"
                           yFract="0.63658497"
                           z3="5.50412"
                           zFract="0.24795686"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66161"
                           xFract="0.63997331"
                           y3="0.61157"
                           yFract="0.13635533"
                           z3="5.46582"
                           zFract="0.24612417"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9372"
                           xFract="0.63825568"
                           y3="2.84749"
                           yFract="0.63487488"
                           z3="5.74824"
                           zFract="0.25202519"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25605"
                           xFract="0.29482669"
                           y3="1.27256"
                           yFract="0.28372931"
                           z3="7.44379"
                           zFract="0.34233647"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49997"
                           xFract="0.28441079"
                           y3="3.53167"
                           yFract="0.78741929"
                           z3="7.73358"
                           zFract="0.34863765"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80843"
                           xFract="0.79099473"
                           y3="1.24808"
                           yFract="0.27827126"
                           z3="7.69337"
                           zFract="0.34678003"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12273"
                           xFract="0.78967065"
                           y3="3.54784"
                           yFract="0.79102454"
                           z3="7.86999"
                           zFract="0.34747431"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.37351"
                           xFract="0.81608261"
                           y3="2.00584"
                           yFract="0.44722103"
                           z3="10.18234"
                           zFract="0.46123786"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.11849"
                           xFract="0.96101405"
                           y3="1.99769"
                           yFract="0.44540391"
                           z3="10.11279"
                           zFract="0.45582257"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34506"
                           xFract="0.95436409"
                           y3="4.19269"
                           yFract="0.93479996"
                           z3="8.92411"
                           zFract="0.39257162"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06965"
                           xFract="0.13958402"
                           y3="0.60516"
                           yFract="0.13492616"
                           z3="5.3174"
                           zFract="0.24661606"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35589"
                           xFract="0.13779294"
                           y3="2.86028"
                           yFract="0.63772653"
                           z3="5.48977"
                           zFract="0.24726548"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66012"
                           xFract="0.64023501"
                           y3="0.60662"
                           yFract="0.13525168"
                           z3="5.44738"
                           zFract="0.24526729"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93572"
                           xFract="0.63705995"
                           y3="2.85568"
                           yFract="0.63670091"
                           z3="5.73975"
                           zFract="0.25161548"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25034"
                           xFract="0.29375166"
                           y3="1.2723"
                           yFract="0.28367134"
                           z3="7.42995"
                           zFract="0.34170083"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50402"
                           xFract="0.28494611"
                           y3="3.5339"
                           yFract="0.78791649"
                           z3="7.73461"
                           zFract="0.3486708"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81487"
                           xFract="0.79261516"
                           y3="1.2447"
                           yFract="0.27751766"
                           z3="7.67317"
                           zFract="0.34581467"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11887"
                           xFract="0.78931645"
                           y3="3.54431"
                           yFract="0.7902375"
                           z3="7.87045"
                           zFract="0.34751303"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.37121"
                           xFract="0.8156124"
                           y3="2.00607"
                           yFract="0.44727231"
                           z3="10.22298"
                           zFract="0.46316027"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.11436"
                           xFract="0.96041884"
                           y3="1.99586"
                           yFract="0.4449959"
                           z3="10.1497"
                           zFract="0.45757783"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3443"
                           xFract="0.9534897"
                           y3="4.19924"
                           yFract="0.93626035"
                           z3="8.91841"
                           zFract="0.39229412"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07706"
                           xFract="0.14232379"
                           y3="0.59339"
                           yFract="0.13230192"
                           z3="5.28369"
                           zFract="0.24502492"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36021"
                           xFract="0.13749196"
                           y3="2.87051"
                           yFract="0.6400074"
                           z3="5.46109"
                           zFract="0.24588367"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65713"
                           xFract="0.64075425"
                           y3="0.59674"
                           yFract="0.13304884"
                           z3="5.41052"
                           zFract="0.24355449"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93276"
                           xFract="0.6346685"
                           y3="2.87206"
                           yFract="0.64035299"
                           z3="5.72278"
                           zFract="0.25079654"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23891"
                           xFract="0.29160077"
                           y3="1.27177"
                           yFract="0.28355317"
                           z3="7.40228"
                           zFract="0.34043007"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51214"
                           xFract="0.28602282"
                           y3="3.53834"
                           yFract="0.78890643"
                           z3="7.73667"
                           zFract="0.34873708"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82775"
                           xFract="0.79585713"
                           y3="1.23793"
                           yFract="0.27600822"
                           z3="7.63276"
                           zFract="0.3438835"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11116"
                           xFract="0.7886111"
                           y3="3.53724"
                           yFract="0.78866117"
                           z3="7.87138"
                           zFract="0.34759094"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.36661"
                           xFract="0.81467089"
                           y3="2.00654"
                           yFract="0.4473771"
                           z3="10.30425"
                           zFract="0.46700461"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.1061"
                           xFract="0.95922843"
                           y3="1.9922"
                           yFract="0.44417987"
                           z3="10.22353"
                           zFract="0.46108883"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34279"
                           xFract="0.95174508"
                           y3="4.21232"
                           yFract="0.93917666"
                           z3="8.90702"
                           zFract="0.3917396"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07662"
                           xFract="0.1418911"
                           y3="0.59652"
                           yFract="0.13299979"
                           z3="5.28007"
                           zFract="0.24485028"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35995"
                           xFract="0.13768603"
                           y3="2.86831"
                           yFract="0.63951689"
                           z3="5.45841"
                           zFract="0.24576174"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65648"
                           xFract="0.64035093"
                           y3="0.59924"
                           yFract="0.13360624"
                           z3="5.41544"
                           zFract="0.24378416"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93319"
                           xFract="0.63501818"
                           y3="2.86966"
                           yFract="0.63981789"
                           z3="5.71856"
                           zFract="0.25060033"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24019"
                           xFract="0.29161167"
                           y3="1.2739"
                           yFract="0.28402808"
                           z3="7.39613"
                           zFract="0.34013285"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51803"
                           xFract="0.28795896"
                           y3="3.53116"
                           yFract="0.78730558"
                           z3="7.73235"
                           zFract="0.34852839"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82639"
                           xFract="0.79498558"
                           y3="1.24341"
                           yFract="0.27723004"
                           z3="7.62646"
                           zFract="0.34358123"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10663"
                           xFract="0.78833061"
                           y3="3.53188"
                           yFract="0.78746611"
                           z3="7.8676"
                           zFract="0.34743473"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.37512"
                           xFract="0.81634167"
                           y3="2.00631"
                           yFract="0.44732582"
                           z3="10.33374"
                           zFract="0.46837088"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09296"
                           xFract="0.95680248"
                           y3="1.99117"
                           yFract="0.44395022"
                           z3="10.25279"
                           zFract="0.46250807"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34154"
                           xFract="0.9507904"
                           y3="4.21874"
                           yFract="0.94060806"
                           z3="8.9016"
                           zFract="0.39147693"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07656"
                           xFract="0.14183285"
                           y3="0.59694"
                           yFract="0.13309343"
                           z3="5.27959"
                           zFract="0.24482712"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35991"
                           xFract="0.13771051"
                           y3="2.86802"
                           yFract="0.63945223"
                           z3="5.45805"
                           zFract="0.24574536"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65639"
                           xFract="0.64029577"
                           y3="0.59958"
                           yFract="0.13368204"
                           z3="5.4161"
                           zFract="0.24381497"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93325"
                           xFract="0.63506532"
                           y3="2.86934"
                           yFract="0.63974654"
                           z3="5.7180"
                           zFract="0.25057429"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24036"
                           xFract="0.29161344"
                           y3="1.27418"
                           yFract="0.2840905"
                           z3="7.39531"
                           zFract="0.34009323"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51881"
                           xFract="0.28821526"
                           y3="3.53021"
                           yFract="0.78709377"
                           z3="7.73178"
                           zFract="0.34850085"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82621"
                           xFract="0.79486971"
                           y3="1.24414"
                           yFract="0.2773928"
                           z3="7.62562"
                           zFract="0.34354092"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10603"
                           xFract="0.78829458"
                           y3="3.53116"
                           yFract="0.78730558"
                           z3="7.8671"
                           zFract="0.34741409"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.37625"
                           xFract="0.81656346"
                           y3="2.00628"
                           yFract="0.44731914"
                           z3="10.33766"
                           zFract="0.46855249"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09122"
                           xFract="0.95648164"
                           y3="1.99103"
                           yFract="0.443919"
                           z3="10.25668"
                           zFract="0.46269673"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34137"
                           xFract="0.95066313"
                           y3="4.21959"
                           yFract="0.94079757"
                           z3="8.90088"
                           zFract="0.39144205"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07563"
                           xFract="0.14133542"
                           y3="0.5998"
                           yFract="0.13373109"
                           z3="5.27981"
                           zFract="0.2448354"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35937"
                           xFract="0.13783379"
                           y3="2.86597"
                           yFract="0.63899517"
                           z3="5.45841"
                           zFract="0.24576732"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65619"
                           xFract="0.64000499"
                           y3="0.60185"
                           yFract="0.13418816"
                           z3="5.42211"
                           zFract="0.24409513"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93379"
                           xFract="0.63547181"
                           y3="2.86662"
                           yFract="0.63914009"
                           z3="5.7160"
                           zFract="0.25048298"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24196"
                           xFract="0.2917695"
                           y3="1.27556"
                           yFract="0.28439819"
                           z3="7.39331"
                           zFract="0.33999201"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52168"
                           xFract="0.28931765"
                           y3="3.52528"
                           yFract="0.78599458"
                           z3="7.72858"
                           zFract="0.34834993"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82436"
                           xFract="0.79409556"
                           y3="1.24789"
                           yFract="0.2782289"
                           z3="7.62459"
                           zFract="0.34349143"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1040"
                           xFract="0.78822975"
                           y3="3.52821"
                           yFract="0.78664785"
                           z3="7.86449"
                           zFract="0.34730182"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.37284"
                           xFract="0.81590421"
                           y3="2.00628"
                           yFract="0.44731914"
                           z3="10.35456"
                           zFract="0.46935916"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09218"
                           xFract="0.95674387"
                           y3="1.99034"
                           yFract="0.44376516"
                           z3="10.27175"
                           zFract="0.46340566"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3407"
                           xFract="0.95013378"
                           y3="4.22319"
                           yFract="0.94160022"
                           z3="8.89722"
                           zFract="0.39126541"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07285"
                           xFract="0.13984616"
                           y3="0.60837"
                           yFract="0.13564186"
                           z3="5.28047"
                           zFract="0.24486023"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35774"
                           xFract="0.13820169"
                           y3="2.85982"
                           yFract="0.63762397"
                           z3="5.45947"
                           zFract="0.24583227"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65561"
                           xFract="0.63913431"
                           y3="0.60868"
                           yFract="0.13571097"
                           z3="5.44017"
                           zFract="0.24493692"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93541"
                           xFract="0.63669016"
                           y3="2.85847"
                           yFract="0.63732297"
                           z3="5.7100"
                           zFract="0.25020902"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24674"
                           xFract="0.29223492"
                           y3="1.27969"
                           yFract="0.28531901"
                           z3="7.38733"
                           zFract="0.33968936"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53028"
                           xFract="0.29262067"
                           y3="3.51051"
                           yFract="0.78270147"
                           z3="7.71901"
                           zFract="0.34789856"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81881"
                           xFract="0.79177203"
                           y3="1.25915"
                           yFract="0.28073942"
                           z3="7.6215"
                           zFract="0.34334295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0979"
                           xFract="0.78803557"
                           y3="3.51934"
                           yFract="0.7846702"
                           z3="7.85666"
                           zFract="0.34696505"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.36263"
                           xFract="0.81393254"
                           y3="2.00626"
                           yFract="0.44731468"
                           z3="10.40528"
                           zFract="0.47178008"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09507"
                           xFract="0.95753582"
                           y3="1.98824"
                           yFract="0.44329695"
                           z3="10.31696"
                           zFract="0.46553246"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33868"
                           xFract="0.94854489"
                           y3="4.23398"
                           yFract="0.94400596"
                           z3="8.88625"
                           zFract="0.39073599"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06728"
                           xFract="0.13686349"
                           y3="0.62553"
                           yFract="0.13946784"
                           z3="5.2818"
                           zFract="0.24491035"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35447"
                           xFract="0.13893446"
                           y3="2.84753"
                           yFract="0.63488379"
                           z3="5.4616"
                           zFract="0.24596266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65444"
                           xFract="0.637391"
                           y3="0.62234"
                           yFract="0.1387566"
                           z3="5.47628"
                           zFract="0.24662005"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93866"
                           xFract="0.63912879"
                           y3="2.84217"
                           yFract="0.63368873"
                           z3="5.69799"
                           zFract="0.24966059"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25629"
                           xFract="0.29316273"
                           y3="1.28796"
                           yFract="0.28716289"
                           z3="7.37536"
                           zFract="0.33908362"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5475"
                           xFract="0.2992328"
                           y3="3.48095"
                           yFract="0.77611078"
                           z3="7.69987"
                           zFract="0.34699579"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80771"
                           xFract="0.78712384"
                           y3="1.28168"
                           yFract="0.2857627"
                           z3="7.6153"
                           zFract="0.34304502"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0857"
                           xFract="0.78764608"
                           y3="3.50161"
                           yFract="0.78071713"
                           z3="7.84099"
                           zFract="0.34629103"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.34219"
                           xFract="0.80998422"
                           y3="2.00623"
                           yFract="0.44730799"
                           z3="10.50671"
                           zFract="0.47662149"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.10085"
                           xFract="0.9591175"
                           y3="1.98406"
                           yFract="0.44236498"
                           z3="10.40739"
                           zFract="0.4697865"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33464"
                           xFract="0.94536712"
                           y3="4.25556"
                           yFract="0.94881742"
                           z3="8.86432"
                           zFract="0.38967761"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
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                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07137"
                           xFract="0.13905248"
                           y3="0.61294"
                           yFract="0.13666078"
                           z3="5.28083"
                           zFract="0.24487384"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35687"
                           xFract="0.13839556"
                           y3="2.85656"
                           yFract="0.63689712"
                           z3="5.46004"
                           zFract="0.2458671"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6553"
                           xFract="0.63867011"
                           y3="0.61232"
                           yFract="0.13652255"
                           z3="5.44977"
                           zFract="0.24538437"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93628"
                           xFract="0.63734036"
                           y3="2.85413"
                           yFract="0.63635533"
                           z3="5.7068"
                           zFract="0.25006288"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24928"
                           xFract="0.29248164"
                           y3="1.28189"
                           yFract="0.28580952"
                           z3="7.38415"
                           zFract="0.33952843"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53486"
                           xFract="0.29437907"
                           y3="3.50265"
                           yFract="0.780949"
                           z3="7.71392"
                           zFract="0.34765848"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81586"
                           xFract="0.79053644"
                           y3="1.26514"
                           yFract="0.28207495"
                           z3="7.61985"
                           zFract="0.34326366"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09466"
                           xFract="0.78793228"
                           y3="3.51463"
                           yFract="0.78362006"
                           z3="7.85249"
                           zFract="0.34678565"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.35719"
                           xFract="0.81288194"
                           y3="2.00625"
                           yFract="0.44731245"
                           z3="10.43224"
                           zFract="0.47306695"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09661"
                           xFract="0.95795683"
                           y3="1.98713"
                           yFract="0.44304946"
                           z3="10.3410"
                           zFract="0.46666335"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33761"
                           xFract="0.94770053"
                           y3="4.23972"
                           yFract="0.94528574"
                           z3="8.88042"
                           zFract="0.3904546"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06942"
                           xFract="0.1383634"
                           y3="0.61575"
                           yFract="0.1372873"
                           z3="5.28435"
                           zFract="0.24504074"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35586"
                           xFract="0.13834912"
                           y3="2.85522"
                           yFract="0.63659835"
                           z3="5.46195"
                           zFract="0.24596231"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65529"
                           xFract="0.63846937"
                           y3="0.61411"
                           yFract="0.13692164"
                           z3="5.45829"
                           zFract="0.24578312"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93735"
                           xFract="0.63788152"
                           y3="2.85112"
                           yFract="0.63568422"
                           z3="5.70261"
                           zFract="0.24986726"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25039"
                           xFract="0.29262627"
                           y3="1.28252"
                           yFract="0.28594999"
                           z3="7.38638"
                           zFract="0.33962931"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53467"
                           xFract="0.29478214"
                           y3="3.49869"
                           yFract="0.78006609"
                           z3="7.70911"
                           zFract="0.34743885"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81351"
                           xFract="0.78984"
                           y3="1.26732"
                           yFract="0.282561"
                           z3="7.62481"
                           zFract="0.34350066"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09535"
                           xFract="0.78832112"
                           y3="3.51233"
                           yFract="0.78310725"
                           z3="7.8496"
                           zFract="0.34665124"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.3592"
                           xFract="0.81330496"
                           y3="2.00594"
                           yFract="0.44724333"
                           z3="10.45885"
                           zFract="0.47431632"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09079"
                           xFract="0.9569305"
                           y3="1.98624"
                           yFract="0.44285103"
                           z3="10.36662"
                           zFract="0.4678896"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33724"
                           xFract="0.94708813"
                           y3="4.24459"
                           yFract="0.94637156"
                           z3="8.87146"
                           zFract="0.39002508"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06558"
                           xFract="0.13700573"
                           y3="0.62129"
                           yFract="0.13852249"
                           z3="5.29128"
                           zFract="0.24536932"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35387"
                           xFract="0.13825427"
                           y3="2.85261"
                           yFract="0.63601643"
                           z3="5.46571"
                           zFract="0.24614969"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65526"
                           xFract="0.63807152"
                           y3="0.61764"
                           yFract="0.13770869"
                           z3="5.47505"
                           zFract="0.24656754"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93945"
                           xFract="0.63894389"
                           y3="2.84521"
                           yFract="0.63436653"
                           z3="5.69436"
                           zFract="0.24948209"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25259"
                           xFract="0.29291276"
                           y3="1.28377"
                           yFract="0.28622869"
                           z3="7.39077"
                           zFract="0.33982787"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5343"
                           xFract="0.29557467"
                           y3="3.49091"
                           yFract="0.77833146"
                           z3="7.69966"
                           zFract="0.34700735"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8089"
                           xFract="0.78847341"
                           y3="1.2716"
                           yFract="0.28351527"
                           z3="7.63457"
                           zFract="0.343967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09671"
                           xFract="0.78908605"
                           y3="3.50781"
                           yFract="0.78209948"
                           z3="7.84391"
                           zFract="0.34638658"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.36316"
                           xFract="0.8141394"
                           y3="2.00532"
                           yFract="0.44710509"
                           z3="10.51114"
                           zFract="0.47677138"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07934"
                           xFract="0.95491124"
                           y3="1.98449"
                           yFract="0.44246085"
                           z3="10.41699"
                           zFract="0.47030049"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3365"
                           xFract="0.94588109"
                           y3="4.25417"
                           yFract="0.94850751"
                           z3="8.85386"
                           zFract="0.38918138"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06424"
                           xFract="0.13666893"
                           y3="0.62199"
                           yFract="0.13867856"
                           z3="5.29495"
                           zFract="0.24554505"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35324"
                           xFract="0.1381147"
                           y3="2.85277"
                           yFract="0.6360521"
                           z3="5.46711"
                           zFract="0.24621725"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65527"
                           xFract="0.63806568"
                           y3="0.61771"
                           yFract="0.1377243"
                           z3="5.47957"
                           zFract="0.24678051"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94015"
                           xFract="0.63919695"
                           y3="2.84415"
                           yFract="0.63413019"
                           z3="5.69097"
                           zFract="0.249322"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25208"
                           xFract="0.29287747"
                           y3="1.2832"
                           yFract="0.2861016"
                           z3="7.3955"
                           zFract="0.34005331"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53226"
                           xFract="0.29525914"
                           y3="3.4902"
                           yFract="0.77817316"
                           z3="7.69621"
                           zFract="0.34685175"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80794"
                           xFract="0.78826116"
                           y3="1.27184"
                           yFract="0.28356878"
                           z3="7.64125"
                           zFract="0.34428433"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09856"
                           xFract="0.78952256"
                           y3="3.5071"
                           yFract="0.78194117"
                           z3="7.84232"
                           zFract="0.34630746"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.35927"
                           xFract="0.81340401"
                           y3="2.00517"
                           yFract="0.44707165"
                           z3="10.53395"
                           zFract="0.47785833"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08014"
                           xFract="0.95516252"
                           y3="1.98362"
                           yFract="0.44226687"
                           z3="10.43759"
                           zFract="0.47127091"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33659"
                           xFract="0.94555086"
                           y3="4.2573"
                           yFract="0.94920537"
                           z3="8.84589"
                           zFract="0.38880011"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06021"
                           xFract="0.13565769"
                           y3="0.62408"
                           yFract="0.13914455"
                           z3="5.30597"
                           zFract="0.24607278"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35138"
                           xFract="0.13769958"
                           y3="2.85327"
                           yFract="0.63616358"
                           z3="5.47132"
                           zFract="0.24642029"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65531"
                           xFract="0.6380512"
                           y3="0.61791"
                           yFract="0.13776889"
                           z3="5.49314"
                           zFract="0.24741988"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94225"
                           xFract="0.63995612"
                           y3="2.84097"
                           yFract="0.63342118"
                           z3="5.6808"
                           zFract="0.24884174"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25055"
                           xFract="0.29277048"
                           y3="1.2815"
                           yFract="0.28572257"
                           z3="7.40971"
                           zFract="0.34073056"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52614"
                           xFract="0.29431253"
                           y3="3.48807"
                           yFract="0.77769826"
                           z3="7.68585"
                           zFract="0.3463845"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80505"
                           xFract="0.78762247"
                           y3="1.27256"
                           yFract="0.28372931"
                           z3="7.66129"
                           zFract="0.34523634"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10411"
                           xFract="0.79083099"
                           y3="3.50498"
                           yFract="0.7814685"
                           z3="7.83756"
                           zFract="0.34607056"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.34763"
                           xFract="0.81120142"
                           y3="2.00474"
                           yFract="0.44697578"
                           z3="10.60239"
                           zFract="0.48111956"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08252"
                           xFract="0.95591585"
                           y3="1.98098"
                           yFract="0.44167826"
                           z3="10.49939"
                           zFract="0.4741823"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33685"
                           xFract="0.94455937"
                           y3="4.26668"
                           yFract="0.95129673"
                           z3="8.8220"
                           zFract="0.38765729"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05871"
                           xFract="0.13528218"
                           y3="0.62485"
                           yFract="0.13931623"
                           z3="5.31006"
                           zFract="0.24626867"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35068"
                           xFract="0.13754314"
                           y3="2.85346"
                           yFract="0.63620594"
                           z3="5.47288"
                           zFract="0.24649554"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65533"
                           xFract="0.63804618"
                           y3="0.61799"
                           yFract="0.13778673"
                           z3="5.49819"
                           zFract="0.2476578"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94303"
                           xFract="0.64023797"
                           y3="2.83979"
                           yFract="0.63315809"
                           z3="5.67701"
                           zFract="0.24866276"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24998"
                           xFract="0.29273025"
                           y3="1.28087"
                           yFract="0.2855821"
                           z3="7.4150"
                           zFract="0.34098267"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52386"
                           xFract="0.29395948"
                           y3="3.48728"
                           yFract="0.77752212"
                           z3="7.68199"
                           zFract="0.3462104"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80398"
                           xFract="0.78738674"
                           y3="1.27282"
                           yFract="0.28378728"
                           z3="7.66875"
                           zFract="0.34559073"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10617"
                           xFract="0.79131699"
                           y3="3.50419"
                           yFract="0.78129236"
                           z3="7.83578"
                           zFract="0.34598201"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.34329"
                           xFract="0.81038014"
                           y3="2.00458"
                           yFract="0.4469401"
                           z3="10.62785"
                           zFract="0.48233278"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08341"
                           xFract="0.95619676"
                           y3="1.9800"
                           yFract="0.44145976"
                           z3="10.52238"
                           zFract="0.47526534"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33694"
                           xFract="0.94418916"
                           y3="4.27017"
                           yFract="0.95207486"
                           z3="8.8131"
                           zFract="0.38723157"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05788"
                           xFract="0.13531941"
                           y3="0.62307"
                           yFract="0.13891936"
                           z3="5.31606"
                           zFract="0.24655693"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35048"
                           xFract="0.13734233"
                           y3="2.85492"
                           yFract="0.63653146"
                           z3="5.4737"
                           zFract="0.24653234"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6548"
                           xFract="0.6381503"
                           y3="0.61613"
                           yFract="0.13737202"
                           z3="5.49969"
                           zFract="0.24773316"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94322"
                           xFract="0.64016697"
                           y3="2.84076"
                           yFract="0.63337436"
                           z3="5.67387"
                           zFract="0.24851254"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24623"
                           xFract="0.29234845"
                           y3="1.27778"
                           yFract="0.28489316"
                           z3="7.42751"
                           zFract="0.3415885"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52016"
                           xFract="0.29294318"
                           y3="3.48999"
                           yFract="0.77812634"
                           z3="7.67747"
                           zFract="0.34600343"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80449"
                           xFract="0.78731985"
                           y3="1.27431"
                           yFract="0.28411949"
                           z3="7.68144"
                           zFract="0.3461851"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10833"
                           xFract="0.79174569"
                           y3="3.50409"
                           yFract="0.78127007"
                           z3="7.83441"
                           zFract="0.34591135"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.34511"
                           xFract="0.81079752"
                           y3="2.00399"
                           yFract="0.44680856"
                           z3="10.66636"
                           zFract="0.48414424"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07636"
                           xFract="0.95496706"
                           y3="1.9788"
                           yFract="0.44119221"
                           z3="10.55952"
                           zFract="0.47703882"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33773"
                           xFract="0.94409866"
                           y3="4.27236"
                           yFract="0.95256314"
                           z3="8.80199"
                           zFract="0.3867018"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05656"
                           xFract="0.13538296"
                           y3="0.6202"
                           yFract="0.13827947"
                           z3="5.32568"
                           zFract="0.24701911"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35016"
                           xFract="0.13702169"
                           y3="2.85725"
                           yFract="0.63705096"
                           z3="5.47501"
                           zFract="0.24659114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65395"
                           xFract="0.63831582"
                           y3="0.61316"
                           yFract="0.13670983"
                           z3="5.5021"
                           zFract="0.2478542"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94352"
                           xFract="0.6400506"
                           y3="2.84233"
                           yFract="0.6337244"
                           z3="5.66882"
                           zFract="0.24827095"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24022"
                           xFract="0.29173741"
                           y3="1.27282"
                           yFract="0.28378728"
                           z3="7.44758"
                           zFract="0.34256041"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51423"
                           xFract="0.29131362"
                           y3="3.49434"
                           yFract="0.77909621"
                           z3="7.67021"
                           zFract="0.34567097"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80531"
                           xFract="0.78721516"
                           y3="1.27668"
                           yFract="0.2846479"
                           z3="7.70179"
                           zFract="0.34713827"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1118"
                           xFract="0.79243431"
                           y3="3.50393"
                           yFract="0.78123439"
                           z3="7.83222"
                           zFract="0.34579834"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.34802"
                           xFract="0.8114634"
                           y3="2.00306"
                           yFract="0.44660121"
                           z3="10.7281"
                           zFract="0.48704841"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06505"
                           xFract="0.95299486"
                           y3="1.97687"
                           yFract="0.4407619"
                           z3="10.61906"
                           zFract="0.47988196"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33898"
                           xFract="0.94394938"
                           y3="4.27588"
                           yFract="0.95334796"
                           z3="8.78416"
                           zFract="0.38585164"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05774"
                           xFract="0.13605423"
                           y3="0.61621"
                           yFract="0.13738986"
                           z3="5.33143"
                           zFract="0.24729348"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35097"
                           xFract="0.13710942"
                           y3="2.85787"
                           yFract="0.63718919"
                           z3="5.47429"
                           zFract="0.24655382"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65223"
                           xFract="0.63826317"
                           y3="0.61064"
                           yFract="0.13614797"
                           z3="5.49783"
                           zFract="0.24766204"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94225"
                           xFract="0.63945856"
                           y3="2.84545"
                           yFract="0.63442004"
                           z3="5.67015"
                           zFract="0.24833211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23367"
                           xFract="0.29104086"
                           y3="1.26769"
                           yFract="0.2826435"
                           z3="7.4657"
                           zFract="0.34344223"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51242"
                           xFract="0.29032953"
                           y3="3.50005"
                           yFract="0.78036931"
                           z3="7.6669"
                           zFract="0.3455106"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80752"
                           xFract="0.78684166"
                           y3="1.28389"
                           yFract="0.28625544"
                           z3="7.71471"
                           zFract="0.34772902"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11037"
                           xFract="0.79213008"
                           y3="3.50418"
                           yFract="0.78129013"
                           z3="7.8318"
                           zFract="0.34578225"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.34042"
                           xFract="0.81004186"
                           y3="2.00263"
                           yFract="0.44650533"
                           z3="10.77859"
                           zFract="0.48945164"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06608"
                           xFract="0.95339945"
                           y3="1.97502"
                           yFract="0.44034942"
                           z3="10.66482"
                           zFract="0.48203965"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34038"
                           xFract="0.94453213"
                           y3="4.27307"
                           yFract="0.95272144"
                           z3="8.77745"
                           zFract="0.38553592"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0590"
                           xFract="0.13676651"
                           y3="0.61199"
                           yFract="0.13644897"
                           z3="5.33748"
                           zFract="0.24758215"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35183"
                           xFract="0.13720239"
                           y3="2.85853"
                           yFract="0.63733635"
                           z3="5.47354"
                           zFract="0.24651488"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65042"
                           xFract="0.63820756"
                           y3="0.60799"
                           yFract="0.13555713"
                           z3="5.49332"
                           zFract="0.24745905"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94091"
                           xFract="0.6388341"
                           y3="2.84874"
                           yFract="0.63515357"
                           z3="5.67156"
                           zFract="0.24839697"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22677"
                           xFract="0.29030773"
                           y3="1.26228"
                           yFract="0.28143729"
                           z3="7.48482"
                           zFract="0.34437268"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5105"
                           xFract="0.28929085"
                           y3="3.50606"
                           yFract="0.7817093"
                           z3="7.66341"
                           zFract="0.34534155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80986"
                           xFract="0.78644998"
                           y3="1.29149"
                           yFract="0.28794993"
                           z3="7.72833"
                           zFract="0.34835175"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10885"
                           xFract="0.79180624"
                           y3="3.50445"
                           yFract="0.78135033"
                           z3="7.83135"
                           zFract="0.34576497"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.33242"
                           xFract="0.80854631"
                           y3="2.00217"
                           yFract="0.44640277"
                           z3="10.83185"
                           zFract="0.49198668"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06715"
                           xFract="0.95382289"
                           y3="1.97307"
                           yFract="0.43991465"
                           z3="10.71309"
                           zFract="0.48431573"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34186"
                           xFract="0.94514811"
                           y3="4.2701"
                           yFract="0.95205925"
                           z3="8.77036"
                           zFract="0.38520232"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0618"
                           xFract="0.13754772"
                           y3="0.60983"
                           yFract="0.13596738"
                           z3="5.33959"
                           zFract="0.24767716"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35299"
                           xFract="0.13778871"
                           y3="2.85527"
                           yFract="0.6366095"
                           z3="5.47251"
                           zFract="0.24646841"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6481"
                           xFract="0.63775571"
                           y3="0.60802"
                           yFract="0.13556382"
                           z3="5.48723"
                           zFract="0.24717855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93853"
                           xFract="0.6381363"
                           y3="2.85088"
                           yFract="0.63563071"
                           z3="5.6784"
                           zFract="0.24872276"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22218"
                           xFract="0.28982573"
                           y3="1.25863"
                           yFract="0.28062348"
                           z3="7.5000"
                           zFract="0.34510775"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51244"
                           xFract="0.2891528"
                           y3="3.51068"
                           yFract="0.78273937"
                           z3="7.66428"
                           zFract="0.34536925"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81107"
                           xFract="0.78538559"
                           y3="1.30318"
                           yFract="0.29055633"
                           z3="7.73368"
                           zFract="0.34858099"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10308"
                           xFract="0.79056856"
                           y3="3.50555"
                           yFract="0.78159559"
                           z3="7.83248"
                           zFract="0.34583306"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.33557"
                           xFract="0.80925081"
                           y3="2.00131"
                           yFract="0.44621103"
                           z3="10.87701"
                           zFract="0.49410831"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05797"
                           xFract="0.95218695"
                           y3="1.97182"
                           yFract="0.43963595"
                           z3="10.75713"
                           zFract="0.48642077"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34281"
                           xFract="0.94623693"
                           y3="4.26195"
                           yFract="0.95024213"
                           z3="8.77405"
                           zFract="0.38538717"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06323"
                           xFract="0.13794746"
                           y3="0.60872"
                           yFract="0.13571989"
                           z3="5.34067"
                           zFract="0.24772581"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35358"
                           xFract="0.13808825"
                           y3="2.8536"
                           yFract="0.63623716"
                           z3="5.47199"
                           zFract="0.24644498"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64692"
                           xFract="0.63752647"
                           y3="0.60803"
                           yFract="0.13556605"
                           z3="5.48412"
                           zFract="0.2470353"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93732"
                           xFract="0.63778132"
                           y3="2.85197"
                           yFract="0.63587373"
                           z3="5.6819"
                           zFract="0.24888946"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21983"
                           xFract="0.28957909"
                           y3="1.25676"
                           yFract="0.28020655"
                           z3="7.50775"
                           zFract="0.34548306"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51343"
                           xFract="0.28908209"
                           y3="3.51304"
                           yFract="0.78326555"
                           z3="7.66472"
                           zFract="0.3453832"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8117"
                           xFract="0.78484435"
                           y3="1.30915"
                           yFract="0.2918874"
                           z3="7.73641"
                           zFract="0.34869792"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10014"
                           xFract="0.78993687"
                           y3="3.50612"
                           yFract="0.78172267"
                           z3="7.83305"
                           zFract="0.34586747"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.33717"
                           xFract="0.80960901"
                           y3="2.00087"
                           yFract="0.44611292"
                           z3="10.90008"
                           zFract="0.49519217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05328"
                           xFract="0.95135132"
                           y3="1.97118"
                           yFract="0.43949326"
                           z3="10.77963"
                           zFract="0.48749624"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3433"
                           xFract="0.94679479"
                           y3="4.25778"
                           yFract="0.94931239"
                           z3="8.77594"
                           zFract="0.38548183"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06612"
                           xFract="0.13841178"
                           y3="0.60957"
                           yFract="0.13590941"
                           z3="5.33965"
                           zFract="0.24766796"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35419"
                           xFract="0.13894252"
                           y3="2.84697"
                           yFract="0.63475894"
                           z3="5.47243"
                           zFract="0.24647504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64498"
                           xFract="0.63686709"
                           y3="0.61059"
                           yFract="0.13613683"
                           z3="5.47966"
                           zFract="0.24682634"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93477"
                           xFract="0.63730055"
                           y3="2.85186"
                           yFract="0.63584921"
                           z3="5.69163"
                           zFract="0.24935576"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21853"
                           xFract="0.28935553"
                           y3="1.25651"
                           yFract="0.28015081"
                           z3="7.51799"
                           zFract="0.34597004"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51608"
                           xFract="0.28923901"
                           y3="3.51624"
                           yFract="0.78397902"
                           z3="7.67055"
                           zFract="0.34564509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81055"
                           xFract="0.7834914"
                           y3="1.31933"
                           yFract="0.29415712"
                           z3="7.7354"
                           zFract="0.34863662"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09354"
                           xFract="0.78827218"
                           y3="3.50962"
                           yFract="0.78250303"
                           z3="7.83656"
                           zFract="0.34604616"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.3284"
                           xFract="0.80796127"
                           y3="2.00044"
                           yFract="0.44601705"
                           z3="10.94624"
                           zFract="0.49739461"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05625"
                           xFract="0.95210987"
                           y3="1.96952"
                           yFract="0.43912314"
                           z3="10.82068"
                           zFract="0.48942593"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34335"
                           xFract="0.94799727"
                           y3="4.24704"
                           yFract="0.94691781"
                           z3="8.78773"
                           zFract="0.38605552"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06725"
                           xFract="0.13859359"
                           y3="0.6099"
                           yFract="0.13598298"
                           z3="5.33925"
                           zFract="0.24764529"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35443"
                           xFract="0.13927546"
                           y3="2.84439"
                           yFract="0.6341837"
                           z3="5.4726"
                           zFract="0.24648667"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64423"
                           xFract="0.63661103"
                           y3="0.61159"
                           yFract="0.13635979"
                           z3="5.47792"
                           zFract="0.24674479"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93378"
                           xFract="0.63711359"
                           y3="2.85182"
                           yFract="0.63584029"
                           z3="5.69542"
                           zFract="0.24953739"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21802"
                           xFract="0.28926693"
                           y3="1.25642"
                           yFract="0.28013074"
                           z3="7.52198"
                           zFract="0.34615979"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51711"
                           xFract="0.28929931"
                           y3="3.51749"
                           yFract="0.78425772"
                           z3="7.67282"
                           zFract="0.34574706"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81011"
                           xFract="0.78296653"
                           y3="1.32329"
                           yFract="0.29504004"
                           z3="7.7350"
                           zFract="0.34861241"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09097"
                           xFract="0.78762428"
                           y3="3.51098"
                           yFract="0.78280626"
                           z3="7.83792"
                           zFract="0.34611543"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.32498"
                           xFract="0.80731896"
                           y3="2.00027"
                           yFract="0.44597915"
                           z3="10.96423"
                           zFract="0.49825299"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05741"
                           xFract="0.95240521"
                           y3="1.96888"
                           yFract="0.43898045"
                           z3="10.83668"
                           zFract="0.49017805"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34337"
                           xFract="0.94846537"
                           y3="4.24286"
                           yFract="0.94598584"
                           z3="8.79232"
                           zFract="0.38627886"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06887"
                           xFract="0.13856138"
                           y3="0.61301"
                           yFract="0.13667639"
                           z3="5.3364"
                           zFract="0.24750104"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3538"
                           xFract="0.14002217"
                           y3="2.83657"
                           yFract="0.63244016"
                           z3="5.47594"
                           zFract="0.24665903"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64357"
                           xFract="0.63608361"
                           y3="0.61519"
                           yFract="0.13716244"
                           z3="5.47703"
                           zFract="0.24669872"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93168"
                           xFract="0.63691307"
                           y3="2.84997"
                           yFract="0.63542781"
                           z3="5.70534"
                           zFract="0.25001426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21994"
                           xFract="0.28918499"
                           y3="1.2605"
                           yFract="0.28104042"
                           z3="7.52667"
                           zFract="0.34636857"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51714"
                           xFract="0.28895416"
                           y3="3.52065"
                           yFract="0.78496228"
                           z3="7.68412"
                           zFract="0.34627449"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80651"
                           xFract="0.78197734"
                           y3="1.32593"
                           yFract="0.29562866"
                           z3="7.7301"
                           zFract="0.34838736"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08714"
                           xFract="0.7860764"
                           y3="3.51825"
                           yFract="0.78442717"
                           z3="7.84477"
                           zFract="0.34643731"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.32672"
                           xFract="0.80776864"
                           y3="1.99925"
                           yFract="0.44575173"
                           z3="11.01177"
                           zFract="0.50049116"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04951"
                           xFract="0.95101341"
                           y3="1.96766"
                           yFract="0.43870844"
                           z3="10.88257"
                           zFract="0.49236658"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34225"
                           xFract="0.94948275"
                           y3="4.23175"
                           yFract="0.94350876"
                           z3="8.81016"
                           zFract="0.3871418"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07047"
                           xFract="0.13852975"
                           y3="0.61608"
                           yFract="0.13736087"
                           z3="5.33361"
                           zFract="0.24735975"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35319"
                           xFract="0.14075831"
                           y3="2.82888"
                           yFract="0.6307256"
                           z3="5.47922"
                           zFract="0.24682828"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64293"
                           xFract="0.63556672"
                           y3="0.61873"
                           yFract="0.13795172"
                           z3="5.47615"
                           zFract="0.24665316"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92962"
                           xFract="0.63671583"
                           y3="2.84816"
                           yFract="0.63502426"
                           z3="5.71508"
                           zFract="0.25048246"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22182"
                           xFract="0.2891042"
                           y3="1.2645"
                           yFract="0.28193226"
                           z3="7.53127"
                           zFract="0.34657335"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51717"
                           xFract="0.28861566"
                           y3="3.52375"
                           yFract="0.78565345"
                           z3="7.69522"
                           zFract="0.34679258"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80298"
                           xFract="0.78100835"
                           y3="1.32851"
                           yFract="0.29620389"
                           z3="7.72529"
                           zFract="0.34816644"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08339"
                           xFract="0.78455732"
                           y3="3.5254"
                           yFract="0.78602133"
                           z3="7.85149"
                           zFract="0.34675304"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.32843"
                           xFract="0.8082114"
                           y3="1.99824"
                           yFract="0.44552654"
                           z3="11.05847"
                           zFract="0.5026898"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04176"
                           xFract="0.94964838"
                           y3="1.96646"
                           yFract="0.43844089"
                           z3="10.92764"
                           zFract="0.49451597"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34115"
                           xFract="0.95048066"
                           y3="4.22085"
                           yFract="0.9410785"
                           z3="8.82768"
                           zFract="0.38798924"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0703"
                           xFract="0.13831363"
                           y3="0.61773"
                           yFract="0.13772876"
                           z3="5.33194"
                           zFract="0.24727875"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35205"
                           xFract="0.14093885"
                           y3="2.82527"
                           yFract="0.62992072"
                           z3="5.48321"
                           zFract="0.24702572"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6435"
                           xFract="0.63552365"
                           y3="0.62011"
                           yFract="0.1382594"
                           z3="5.47754"
                           zFract="0.24671475"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92866"
                           xFract="0.6366313"
                           y3="2.84725"
                           yFract="0.63482136"
                           z3="5.72075"
                           zFract="0.25075409"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22364"
                           xFract="0.2888963"
                           y3="1.26954"
                           yFract="0.28305597"
                           z3="7.53172"
                           zFract="0.3465809"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51509"
                           xFract="0.28788702"
                           y3="3.52669"
                           yFract="0.78630895"
                           z3="7.70508"
                           zFract="0.34725857"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80024"
                           xFract="0.780894"
                           y3="1.32477"
                           yFract="0.29537002"
                           z3="7.72196"
                           zFract="0.34802359"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08316"
                           xFract="0.78380872"
                           y3="3.53174"
                           yFract="0.7874349"
                           z3="7.85804"
                           zFract="0.34705194"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.32318"
                           xFract="0.80725418"
                           y3="1.99772"
                           yFract="0.4454106"
                           z3="11.09523"
                           zFract="0.50443904"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04239"
                           xFract="0.94990012"
                           y3="1.96529"
                           yFract="0.43818003"
                           z3="10.96076"
                           zFract="0.4960777"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33973"
                           xFract="0.95093692"
                           y3="4.21427"
                           yFract="0.93961143"
                           z3="8.84183"
                           zFract="0.38867149"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07002"
                           xFract="0.13795519"
                           y3="0.62047"
                           yFract="0.13833967"
                           z3="5.32917"
                           zFract="0.24714437"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35016"
                           xFract="0.14123983"
                           y3="2.81927"
                           yFract="0.62858296"
                           z3="5.48984"
                           zFract="0.2473538"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64444"
                           xFract="0.63544994"
                           y3="0.62241"
                           yFract="0.13877221"
                           z3="5.47984"
                           zFract="0.24681664"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92706"
                           xFract="0.63648857"
                           y3="2.84575"
                           yFract="0.63448693"
                           z3="5.73016"
                           zFract="0.25120489"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22667"
                           xFract="0.28855472"
                           y3="1.27789"
                           yFract="0.28491768"
                           z3="7.53247"
                           zFract="0.34659357"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51165"
                           xFract="0.28668109"
                           y3="3.53156"
                           yFract="0.78739476"
                           z3="7.72144"
                           zFract="0.34803173"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79569"
                           xFract="0.78070405"
                           y3="1.31856"
                           yFract="0.29398545"
                           z3="7.71643"
                           zFract="0.34778635"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08276"
                           xFract="0.78256413"
                           y3="3.54225"
                           yFract="0.7897782"
                           z3="7.86892"
                           zFract="0.34754853"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.31448"
                           xFract="0.80566773"
                           y3="1.99686"
                           yFract="0.44521886"
                           z3="11.15623"
                           zFract="0.5073417"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04345"
                           xFract="0.9503194"
                           y3="1.96336"
                           yFract="0.43774971"
                           z3="11.01571"
                           zFract="0.49866874"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33737"
                           xFract="0.95169347"
                           y3="4.20335"
                           yFract="0.93717671"
                           z3="8.8653"
                           zFract="0.38980314"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06805"
                           xFract="0.13769983"
                           y3="0.61934"
                           yFract="0.13808772"
                           z3="5.32951"
                           zFract="0.24716798"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34872"
                           xFract="0.14073154"
                           y3="2.82134"
                           yFract="0.62904448"
                           z3="5.49461"
                           zFract="0.2475794"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64607"
                           xFract="0.63597164"
                           y3="0.62055"
                           yFract="0.1383575"
                           z3="5.48306"
                           zFract="0.24696687"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92695"
                           xFract="0.63631626"
                           y3="2.84711"
                           yFract="0.63479015"
                           z3="5.73231"
                           zFract="0.25130431"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22714"
                           xFract="0.28796144"
                           y3="1.28405"
                           yFract="0.28629111"
                           z3="7.52932"
                           zFract="0.34643341"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50826"
                           xFract="0.28568363"
                           y3="3.53464"
                           yFract="0.78808148"
                           z3="7.73027"
                           zFract="0.3484527"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79475"
                           xFract="0.78156409"
                           y3="1.30918"
                           yFract="0.29189409"
                           z3="7.71607"
                           zFract="0.34778776"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08498"
                           xFract="0.78247466"
                           y3="3.54692"
                           yFract="0.79081942"
                           z3="7.87578"
                           zFract="0.34785777"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.31583"
                           xFract="0.80601646"
                           y3="1.99607"
                           yFract="0.44504272"
                           z3="11.18713"
                           zFract="0.50879605"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03803"
                           xFract="0.9493493"
                           y3="1.96266"
                           yFract="0.43759364"
                           z3="11.04571"
                           zFract="0.50010004"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33536"
                           xFract="0.95157143"
                           y3="4.20095"
                           yFract="0.93664161"
                           z3="8.87788"
                           zFract="0.39040609"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06498"
                           xFract="0.137304"
                           y3="0.61756"
                           yFract="0.13769085"
                           z3="5.33005"
                           zFract="0.24720527"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34646"
                           xFract="0.13993588"
                           y3="2.82457"
                           yFract="0.62976464"
                           z3="5.50206"
                           zFract="0.24793179"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64862"
                           xFract="0.63678782"
                           y3="0.61764"
                           yFract="0.13770869"
                           z3="5.48809"
                           zFract="0.24720153"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92678"
                           xFract="0.63604683"
                           y3="2.84924"
                           yFract="0.63526505"
                           z3="5.73567"
                           zFract="0.25145966"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22788"
                           xFract="0.28703497"
                           y3="1.29368"
                           yFract="0.28843821"
                           z3="7.5244"
                           zFract="0.34618322"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50296"
                           xFract="0.28412367"
                           y3="3.53946"
                           yFract="0.78915614"
                           z3="7.74408"
                           zFract="0.34911108"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79328"
                           xFract="0.78291029"
                           y3="1.2945"
                           yFract="0.28862104"
                           z3="7.71551"
                           zFract="0.34779011"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08845"
                           xFract="0.78233476"
                           y3="3.55422"
                           yFract="0.79244702"
                           z3="7.88651"
                           zFract="0.34834148"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.31796"
                           xFract="0.80656597"
                           y3="1.99483"
                           yFract="0.44476625"
                           z3="11.23548"
                           zFract="0.51107166"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02957"
                           xFract="0.94783591"
                           y3="1.96156"
                           yFract="0.43734839"
                           z3="11.09264"
                           zFract="0.50233901"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33222"
                           xFract="0.95138197"
                           y3="4.19719"
                           yFract="0.93580328"
                           z3="8.89755"
                           zFract="0.39134886"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06194"
                           xFract="0.13711499"
                           y3="0.61397"
                           yFract="0.13689043"
                           z3="5.33253"
                           zFract="0.24733697"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34488"
                           xFract="0.13882078"
                           y3="2.83186"
                           yFract="0.63139002"
                           z3="5.50725"
                           zFract="0.24816888"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65053"
                           xFract="0.6376402"
                           y3="0.61329"
                           yFract="0.13673882"
                           z3="5.4926"
                           zFract="0.24741593"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92696"
                           xFract="0.63570069"
                           y3="2.85267"
                           yFract="0.63602981"
                           z3="5.73697"
                           zFract="0.25151471"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22662"
                           xFract="0.28595286"
                           y3="1.30123"
                           yFract="0.29012156"
                           z3="7.51797"
                           zFract="0.34587107"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50056"
                           xFract="0.28336426"
                           y3="3.54212"
                           yFract="0.78974922"
                           z3="7.75327"
                           zFract="0.34954687"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79429"
                           xFract="0.78449049"
                           y3="1.28203"
                           yFract="0.28584074"
                           z3="7.71845"
                           zFract="0.34794664"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09027"
                           xFract="0.78246782"
                           y3="3.55619"
                           yFract="0.79288625"
                           z3="7.89482"
                           zFract="0.34872475"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.3104"
                           xFract="0.80516882"
                           y3="1.99425"
                           yFract="0.44463693"
                           z3="11.27402"
                           zFract="0.51291158"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03225"
                           xFract="0.94848841"
                           y3="1.96035"
                           yFract="0.43707861"
                           z3="11.12642"
                           zFract="0.50392602"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32916"
                           xFract="0.95068376"
                           y3="4.19815"
                           yFract="0.93601732"
                           z3="8.91311"
                           zFract="0.39208973"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06136"
                           xFract="0.13707838"
                           y3="0.61329"
                           yFract="0.13673882"
                           z3="5.33301"
                           zFract="0.24736241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34458"
                           xFract="0.13860729"
                           y3="2.83326"
                           yFract="0.63170216"
                           z3="5.50824"
                           zFract="0.24821409"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65089"
                           xFract="0.63780198"
                           y3="0.61246"
                           yFract="0.13655376"
                           z3="5.49346"
                           zFract="0.24745683"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9270"
                           xFract="0.63563512"
                           y3="2.85333"
                           yFract="0.63617696"
                           z3="5.73721"
                           zFract="0.25152481"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22638"
                           xFract="0.28574653"
                           y3="1.30267"
                           yFract="0.29044262"
                           z3="7.51674"
                           zFract="0.34581136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50009"
                           xFract="0.28321675"
                           y3="3.54263"
                           yFract="0.78986292"
                           z3="7.75503"
                           zFract="0.34963035"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79448"
                           xFract="0.78479267"
                           y3="1.27964"
                           yFract="0.28530786"
                           z3="7.71901"
                           zFract="0.34797649"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09061"
                           xFract="0.78249135"
                           y3="3.55657"
                           yFract="0.79297098"
                           z3="7.89641"
                           zFract="0.3487981"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30895"
                           xFract="0.80490071"
                           y3="1.99414"
                           yFract="0.44461241"
                           z3="11.2814"
                           zFract="0.51326392"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03277"
                           xFract="0.94861449"
                           y3="1.96012"
                           yFract="0.43702733"
                           z3="11.13289"
                           zFract="0.50422996"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32858"
                           xFract="0.95055164"
                           y3="4.19833"
                           yFract="0.93605745"
                           z3="8.91609"
                           zFract="0.39223161"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06046"
                           xFract="0.13716538"
                           y3="0.61094"
                           yFract="0.13621486"
                           z3="5.33553"
                           zFract="0.24748775"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34459"
                           xFract="0.1379473"
                           y3="2.83922"
                           yFract="0.633031"
                           z3="5.50856"
                           zFract="0.24821919"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65074"
                           xFract="0.63801843"
                           y3="0.61025"
                           yFract="0.13606102"
                           z3="5.49494"
                           zFract="0.24753073"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92702"
                           xFract="0.63542908"
                           y3="2.85522"
                           yFract="0.63659835"
                           z3="5.73759"
                           zFract="0.25153951"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22431"
                           xFract="0.28513421"
                           y3="1.30458"
                           yFract="0.29086847"
                           z3="7.51254"
                           zFract="0.34561612"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50218"
                           xFract="0.28372298"
                           y3="3.54171"
                           yFract="0.7896578"
                           z3="7.75673"
                           zFract="0.34970601"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79665"
                           xFract="0.78551428"
                           y3="1.27692"
                           yFract="0.28470141"
                           z3="7.72341"
                           zFract="0.34818223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08883"
                           xFract="0.7825526"
                           y3="3.55292"
                           yFract="0.79215718"
                           z3="7.89925"
                           zFract="0.34894324"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30976"
                           xFract="0.80510839"
                           y3="1.99368"
                           yFract="0.44450985"
                           z3="11.29479"
                           zFract="0.51389368"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03017"
                           xFract="0.94813738"
                           y3="1.95989"
                           yFract="0.43697605"
                           z3="11.14596"
                           zFract="0.50485409"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32699"
                           xFract="0.94981332"
                           y3="4.20221"
                           yFract="0.93692253"
                           z3="8.92233"
                           zFract="0.39252393"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05888"
                           xFract="0.13731528"
                           y3="0.60684"
                           yFract="0.13530073"
                           z3="5.33994"
                           zFract="0.24770708"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34462"
                           xFract="0.13679583"
                           y3="2.84964"
                           yFract="0.63535424"
                           z3="5.50913"
                           zFract="0.24822858"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65048"
                           xFract="0.63839464"
                           y3="0.60641"
                           yFract="0.13520486"
                           z3="5.49753"
                           zFract="0.24766001"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92706"
                           xFract="0.63506808"
                           y3="2.85854"
                           yFract="0.63733858"
                           z3="5.73825"
                           zFract="0.25156497"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22068"
                           xFract="0.28406148"
                           y3="1.30792"
                           yFract="0.29161316"
                           z3="7.50518"
                           zFract="0.34527399"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50583"
                           xFract="0.28460745"
                           y3="3.5401"
                           yFract="0.78929884"
                           z3="7.7597"
                           zFract="0.3498382"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80044"
                           xFract="0.78677565"
                           y3="1.27216"
                           yFract="0.28364013"
                           z3="7.7311"
                           zFract="0.34854182"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08572"
                           xFract="0.78265881"
                           y3="3.54655"
                           yFract="0.79073693"
                           z3="7.90421"
                           zFract="0.34919672"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.31117"
                           xFract="0.80546984"
                           y3="1.99288"
                           yFract="0.44433148"
                           z3="11.3182"
                           zFract="0.51499472"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02563"
                           xFract="0.94730409"
                           y3="1.95949"
                           yFract="0.43688686"
                           z3="11.16883"
                           zFract="0.50594617"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32423"
                           xFract="0.94852451"
                           y3="4.20901"
                           yFract="0.93843866"
                           z3="8.93324"
                           zFract="0.39303494"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05879"
                           xFract="0.13740783"
                           y3="0.60585"
                           yFract="0.13508"
                           z3="5.3430"
                           zFract="0.24785327"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34542"
                           xFract="0.13620748"
                           y3="2.85633"
                           yFract="0.63684584"
                           z3="5.5072"
                           zFract="0.2481241"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64897"
                           xFract="0.6381327"
                           y3="0.60614"
                           yFract="0.13514466"
                           z3="5.49878"
                           zFract="0.24772376"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92693"
                           xFract="0.63502407"
                           y3="2.85871"
                           yFract="0.63737648"
                           z3="5.7392"
                           zFract="0.25160985"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21859"
                           xFract="0.28367519"
                           y3="1.30776"
                           yFract="0.29157748"
                           z3="7.49981"
                           zFract="0.3450271"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50918"
                           xFract="0.28560717"
                           y3="3.53693"
                           yFract="0.78859206"
                           z3="7.76061"
                           zFract="0.34987674"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80288"
                           xFract="0.78724404"
                           y3="1.27219"
                           yFract="0.28364681"
                           z3="7.73877"
                           zFract="0.34889637"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0827"
                           xFract="0.78282352"
                           y3="3.53981"
                           yFract="0.78923418"
                           z3="7.90769"
                           zFract="0.34938077"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.3048"
                           xFract="0.8042661"
                           y3="1.99263"
                           yFract="0.44427574"
                           z3="11.33396"
                           zFract="0.5157566"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03007"
                           xFract="0.94822022"
                           y3="1.95897"
                           yFract="0.43677092"
                           z3="11.18121"
                           zFract="0.50651794"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3225"
                           xFract="0.94741484"
                           y3="4.21599"
                           yFract="0.93999492"
                           z3="8.9385"
                           zFract="0.39327628"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05881"
                           xFract="0.13739171"
                           y3="0.60603"
                           yFract="0.13512013"
                           z3="5.34242"
                           zFract="0.24782557"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34527"
                           xFract="0.13631953"
                           y3="2.85506"
                           yFract="0.63656268"
                           z3="5.50757"
                           zFract="0.2481441"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64926"
                           xFract="0.63818321"
                           y3="0.60619"
                           yFract="0.1351558"
                           z3="5.49855"
                           zFract="0.24771199"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92696"
                           xFract="0.6350332"
                           y3="2.85868"
                           yFract="0.63736979"
                           z3="5.73902"
                           zFract="0.25160133"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21899"
                           xFract="0.28374808"
                           y3="1.3078"
                           yFract="0.2915864"
                           z3="7.50083"
                           zFract="0.34507397"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50854"
                           xFract="0.2854168"
                           y3="3.53753"
                           yFract="0.78872583"
                           z3="7.76044"
                           zFract="0.34986957"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.78715429"
                           y3="1.27218"
                           yFract="0.28364458"
                           z3="7.73731"
                           zFract="0.3488289"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08328"
                           xFract="0.78279349"
                           y3="3.54109"
                           yFract="0.78951957"
                           z3="7.90703"
                           zFract="0.34934584"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30601"
                           xFract="0.80449558"
                           y3="1.99267"
                           yFract="0.44428466"
                           z3="11.33097"
                           zFract="0.51561206"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02922"
                           xFract="0.94804479"
                           y3="1.95907"
                           yFract="0.43679322"
                           z3="11.17886"
                           zFract="0.50640942"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32283"
                           xFract="0.94762524"
                           y3="4.21467"
                           yFract="0.93970061"
                           z3="8.9375"
                           zFract="0.39323039"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05943"
                           xFract="0.13737274"
                           y3="0.60728"
                           yFract="0.13539883"
                           z3="5.34424"
                           zFract="0.2479075"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34629"
                           xFract="0.13609025"
                           y3="2.8589"
                           yFract="0.63741884"
                           z3="5.50449"
                           zFract="0.24798952"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64724"
                           xFract="0.63756168"
                           y3="0.60827"
                           yFract="0.13561956"
                           z3="5.49917"
                           zFract="0.24774358"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92687"
                           xFract="0.63523682"
                           y3="2.85669"
                           yFract="0.6369261"
                           z3="5.74016"
                           zFract="0.25165866"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21839"
                           xFract="0.2838742"
                           y3="1.30562"
                           yFract="0.29110035"
                           z3="7.49703"
                           zFract="0.34490017"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51045"
                           xFract="0.28618921"
                           y3="3.5339"
                           yFract="0.78791649"
                           z3="7.76072"
                           zFract="0.34988332"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80341"
                           xFract="0.78712994"
                           y3="1.27414"
                           yFract="0.28408159"
                           z3="7.74443"
                           zFract="0.34915845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08137"
                           xFract="0.78306839"
                           y3="3.53529"
                           yFract="0.7882264"
                           z3="7.9100"
                           zFract="0.34950107"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30657"
                           xFract="0.80465716"
                           y3="1.99219"
                           yFract="0.44417764"
                           z3="11.34051"
                           zFract="0.51606105"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02735"
                           xFract="0.94769104"
                           y3="1.9590"
                           yFract="0.43677761"
                           z3="11.18812"
                           zFract="0.50685154"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32181"
                           xFract="0.94669614"
                           y3="4.22126"
                           yFract="0.94116991"
                           z3="8.93898"
                           zFract="0.39329211"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0600"
                           xFract="0.13735522"
                           y3="0.60843"
                           yFract="0.13565523"
                           z3="5.34591"
                           zFract="0.24798268"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34723"
                           xFract="0.13588326"
                           y3="2.8624"
                           yFract="0.6381992"
                           z3="5.50167"
                           zFract="0.247848"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64541"
                           xFract="0.63699687"
                           y3="0.61017"
                           yFract="0.13604318"
                           z3="5.49973"
                           zFract="0.24777209"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92679"
                           xFract="0.63542237"
                           y3="2.85488"
                           yFract="0.63652255"
                           z3="5.74121"
                           zFract="0.25171142"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21784"
                           xFract="0.28398888"
                           y3="1.30363"
                           yFract="0.29065666"
                           z3="7.49356"
                           zFract="0.34474147"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51219"
                           xFract="0.28689544"
                           y3="3.53057"
                           yFract="0.78717403"
                           z3="7.76097"
                           zFract="0.34989565"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80432"
                           xFract="0.78710706"
                           y3="1.27593"
                           yFract="0.28448068"
                           z3="7.75094"
                           zFract="0.34945978"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07963"
                           xFract="0.78332174"
                           y3="3.52998"
                           yFract="0.78704249"
                           z3="7.91271"
                           zFract="0.34964273"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30708"
                           xFract="0.80480462"
                           y3="1.99175"
                           yFract="0.44407953"
                           z3="11.34923"
                           zFract="0.51647146"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02563"
                           xFract="0.94736628"
                           y3="1.95893"
                           yFract="0.436762"
                           z3="11.19659"
                           zFract="0.50725598"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32089"
                           xFract="0.94584858"
                           y3="4.22729"
                           yFract="0.94251436"
                           z3="8.94034"
                           zFract="0.39334881"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06007"
                           xFract="0.13711997"
                           y3="0.61067"
                           yFract="0.13615466"
                           z3="5.34542"
                           zFract="0.24795563"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34754"
                           xFract="0.13594097"
                           y3="2.86242"
                           yFract="0.63820366"
                           z3="5.50021"
                           zFract="0.24777824"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64482"
                           xFract="0.63663735"
                           y3="0.61238"
                           yFract="0.13653592"
                           z3="5.50013"
                           zFract="0.24778896"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92712"
                           xFract="0.63572384"
                           y3="2.85274"
                           yFract="0.63604541"
                           z3="5.74185"
                           zFract="0.25174422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21927"
                           xFract="0.28457076"
                           y3="1.30088"
                           yFract="0.29004352"
                           z3="7.49331"
                           zFract="0.34473015"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50983"
                           xFract="0.28658468"
                           y3="3.52926"
                           yFract="0.78688196"
                           z3="7.76137"
                           zFract="0.34992351"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80305"
                           xFract="0.78681045"
                           y3="1.27639"
                           yFract="0.28458324"
                           z3="7.75393"
                           zFract="0.34960365"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08161"
                           xFract="0.78378672"
                           y3="3.52924"
                           yFract="0.7868775"
                           z3="7.91423"
                           zFract="0.34970992"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30611"
                           xFract="0.80464042"
                           y3="1.99154"
                           yFract="0.44403271"
                           z3="11.35291"
                           zFract="0.51664812"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02615"
                           xFract="0.94746793"
                           y3="1.95892"
                           yFract="0.43675977"
                           z3="11.1996"
                           zFract="0.50739641"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32097"
                           xFract="0.94555418"
                           y3="4.23008"
                           yFract="0.94313642"
                           z3="8.9377"
                           zFract="0.39321945"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06016"
                           xFract="0.13685527"
                           y3="0.61321"
                           yFract="0.13672098"
                           z3="5.34486"
                           zFract="0.24792473"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3479"
                           xFract="0.13600724"
                           y3="2.86245"
                           yFract="0.63821035"
                           z3="5.49856"
                           zFract="0.24769935"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64416"
                           xFract="0.63623099"
                           y3="0.61489"
                           yFract="0.13709555"
                           z3="5.50059"
                           zFract="0.24780836"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9275"
                           xFract="0.63606608"
                           y3="2.85032"
                           yFract="0.63550585"
                           z3="5.74257"
                           zFract="0.25178111"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2209"
                           xFract="0.28523129"
                           y3="1.29777"
                           yFract="0.28935012"
                           z3="7.49302"
                           zFract="0.34471697"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50715"
                           xFract="0.28623093"
                           y3="3.52778"
                           yFract="0.78655198"
                           z3="7.76183"
                           zFract="0.3499554"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80161"
                           xFract="0.78647208"
                           y3="1.27693"
                           yFract="0.28470364"
                           z3="7.75733"
                           zFract="0.34976721"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08384"
                           xFract="0.78431114"
                           y3="3.5284"
                           yFract="0.78669021"
                           z3="7.91596"
                           zFract="0.34978646"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.3050"
                           xFract="0.80445248"
                           y3="1.9913"
                           yFract="0.4439792"
                           z3="11.35708"
                           zFract="0.51684834"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02675"
                           xFract="0.94758614"
                           y3="1.9589"
                           yFract="0.43675532"
                           z3="11.20301"
                           zFract="0.50755549"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32107"
                           xFract="0.94522366"
                           y3="4.23323"
                           yFract="0.94383874"
                           z3="8.93471"
                           zFract="0.39307292"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05993"
                           xFract="0.13657536"
                           y3="0.61533"
                           yFract="0.13719365"
                           z3="5.34396"
                           zFract="0.24787942"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34794"
                           xFract="0.13605496"
                           y3="2.86209"
                           yFract="0.63813008"
                           z3="5.49802"
                           zFract="0.24767438"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64413"
                           xFract="0.63605305"
                           y3="0.61644"
                           yFract="0.13744114"
                           z3="5.50087"
                           zFract="0.24781906"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92804"
                           xFract="0.63631264"
                           y3="2.84904"
                           yFract="0.63522046"
                           z3="5.74392"
                           zFract="0.25184535"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22267"
                           xFract="0.2859933"
                           y3="1.29399"
                           yFract="0.28850733"
                           z3="7.49386"
                           zFract="0.34475778"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50422"
                           xFract="0.28578109"
                           y3="3.52673"
                           yFract="0.78631787"
                           z3="7.76152"
                           zFract="0.34995099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79993"
                           xFract="0.78601623"
                           y3="1.27811"
                           yFract="0.28496673"
                           z3="7.75936"
                           zFract="0.34986581"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08635"
                           xFract="0.78482527"
                           y3="3.52814"
                           yFract="0.78663224"
                           z3="7.91649"
                           zFract="0.34980464"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.3087"
                           xFract="0.80522443"
                           y3="1.99079"
                           yFract="0.44386549"
                           z3="11.35979"
                           zFract="0.51696629"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02257"
                           xFract="0.94674915"
                           y3="1.95916"
                           yFract="0.43681328"
                           z3="11.20697"
                           zFract="0.50775383"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32156"
                           xFract="0.94503741"
                           y3="4.23576"
                           yFract="0.94440283"
                           z3="8.93101"
                           zFract="0.39289283"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06005"
                           xFract="0.13671739"
                           y3="0.61426"
                           yFract="0.13695509"
                           z3="5.34442"
                           zFract="0.24790254"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34792"
                           xFract="0.1360311"
                           y3="2.86227"
                           yFract="0.63817022"
                           z3="5.49829"
                           zFract="0.24768686"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64414"
                           xFract="0.63614272"
                           y3="0.61565"
                           yFract="0.137265"
                           z3="5.50073"
                           zFract="0.24781375"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92776"
                           xFract="0.63618631"
                           y3="2.84969"
                           yFract="0.63536539"
                           z3="5.74323"
                           zFract="0.25181254"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22177"
                           xFract="0.28560607"
                           y3="1.29591"
                           yFract="0.28893541"
                           z3="7.49343"
                           zFract="0.3447369"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50571"
                           xFract="0.28601029"
                           y3="3.52726"
                           yFract="0.78643604"
                           z3="7.76168"
                           zFract="0.34995335"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80078"
                           xFract="0.7862472"
                           y3="1.27751"
                           yFract="0.28483296"
                           z3="7.75833"
                           zFract="0.34981579"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08508"
                           xFract="0.7845653"
                           y3="3.52827"
                           yFract="0.78666123"
                           z3="7.91622"
                           zFract="0.34979536"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30682"
                           xFract="0.8048321"
                           y3="1.99105"
                           yFract="0.44392346"
                           z3="11.35841"
                           zFract="0.51690621"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02469"
                           xFract="0.94717345"
                           y3="1.95903"
                           yFract="0.4367843"
                           z3="11.20496"
                           zFract="0.50765316"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32131"
                           xFract="0.94513124"
                           y3="4.23448"
                           yFract="0.94411744"
                           z3="8.93289"
                           zFract="0.39298433"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05974"
                           xFract="0.13655417"
                           y3="0.61519"
                           yFract="0.13716244"
                           z3="5.34373"
                           zFract="0.24786935"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34779"
                           xFract="0.13604817"
                           y3="2.86189"
                           yFract="0.63808549"
                           z3="5.49872"
                           zFract="0.24770815"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64452"
                           xFract="0.63618731"
                           y3="0.61591"
                           yFract="0.13732297"
                           z3="5.50074"
                           zFract="0.24781269"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9282"
                           xFract="0.63625361"
                           y3="2.84985"
                           yFract="0.63540106"
                           z3="5.74458"
                           zFract="0.25187465"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22277"
                           xFract="0.28613591"
                           y3="1.29288"
                           yFract="0.28825985"
                           z3="7.49467"
                           zFract="0.34479754"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50389"
                           xFract="0.28571618"
                           y3="3.52674"
                           yFract="0.7863201"
                           z3="7.76077"
                           zFract="0.34991657"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79968"
                           xFract="0.78586795"
                           y3="1.27901"
                           yFract="0.2851674"
                           z3="7.75881"
                           zFract="0.34983909"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08669"
                           xFract="0.78488545"
                           y3="3.52819"
                           yFract="0.78664339"
                           z3="7.91567"
                           zFract="0.34976492"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30658"
                           xFract="0.8048168"
                           y3="1.99077"
                           yFract="0.44386103"
                           z3="11.36078"
                           zFract="0.51701912"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02458"
                           xFract="0.9471433"
                           y3="1.95911"
                           yFract="0.43680214"
                           z3="11.20695"
                           zFract="0.50774717"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3219"
                           xFract="0.9450887"
                           y3="4.23589"
                           yFract="0.94443181"
                           z3="8.93014"
                           zFract="0.39285061"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05943"
                           xFract="0.13639095"
                           y3="0.61612"
                           yFract="0.13736979"
                           z3="5.34305"
                           zFract="0.24783663"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34766"
                           xFract="0.13606524"
                           y3="2.86151"
                           yFract="0.63800077"
                           z3="5.49914"
                           zFract="0.24772896"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64489"
                           xFract="0.63622996"
                           y3="0.61617"
                           yFract="0.13738094"
                           z3="5.50074"
                           zFract="0.24781119"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92864"
                           xFract="0.6363209"
                           y3="2.85001"
                           yFract="0.63543673"
                           z3="5.74591"
                           zFract="0.25193582"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22375"
                           xFract="0.28665745"
                           y3="1.28989"
                           yFract="0.2875932"
                           z3="7.4959"
                           zFract="0.3448577"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50209"
                           xFract="0.28542483"
                           y3="3.52623"
                           yFract="0.78620639"
                           z3="7.75988"
                           zFract="0.34988065"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79858"
                           xFract="0.78548869"
                           y3="1.28051"
                           yFract="0.28550184"
                           z3="7.75929"
                           zFract="0.34986239"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0883"
                           xFract="0.78520448"
                           y3="3.52812"
                           yFract="0.78662778"
                           z3="7.91513"
                           zFract="0.34973493"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30634"
                           xFract="0.8048015"
                           y3="1.99049"
                           yFract="0.44379861"
                           z3="11.36313"
                           zFract="0.51713108"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02446"
                           xFract="0.94711121"
                           y3="1.95919"
                           yFract="0.43681997"
                           z3="11.20892"
                           zFract="0.50784027"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32247"
                           xFract="0.94504452"
                           y3="4.23728"
                           yFract="0.94474172"
                           z3="8.92742"
                           zFract="0.3927184"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05932"
                           xFract="0.13632859"
                           y3="0.61649"
                           yFract="0.13745229"
                           z3="5.34278"
                           zFract="0.2478236"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34761"
                           xFract="0.13607223"
                           y3="2.86136"
                           yFract="0.63796732"
                           z3="5.4993"
                           zFract="0.2477369"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64503"
                           xFract="0.63624592"
                           y3="0.61627"
                           yFract="0.13740324"
                           z3="5.50075"
                           zFract="0.24781109"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92881"
                           xFract="0.63634711"
                           y3="2.85007"
                           yFract="0.63545011"
                           z3="5.74643"
                           zFract="0.25195975"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22414"
                           xFract="0.28686279"
                           y3="1.28872"
                           yFract="0.28733233"
                           z3="7.49638"
                           zFract="0.34488116"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50139"
                           xFract="0.28531171"
                           y3="3.52603"
                           yFract="0.7861618"
                           z3="7.75953"
                           zFract="0.3498665"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79816"
                           xFract="0.78534308"
                           y3="1.28109"
                           yFract="0.28563115"
                           z3="7.75948"
                           zFract="0.34987159"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08892"
                           xFract="0.78532768"
                           y3="3.52809"
                           yFract="0.78662109"
                           z3="7.91492"
                           zFract="0.34972329"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30624"
                           xFract="0.80479438"
                           y3="1.99038"
                           yFract="0.44377408"
                           z3="11.36404"
                           zFract="0.51717446"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02442"
                           xFract="0.94709904"
                           y3="1.95923"
                           yFract="0.43682889"
                           z3="11.20969"
                           zFract="0.50787663"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3227"
                           xFract="0.94502902"
                           y3="4.23782"
                           yFract="0.94486212"
                           z3="8.92636"
                           zFract="0.39266685"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05935"
                           xFract="0.13639881"
                           y3="0.61591"
                           yFract="0.13732297"
                           z3="5.34297"
                           zFract="0.24783344"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34772"
                           xFract="0.13613681"
                           y3="2.86097"
                           yFract="0.63788037"
                           z3="5.49999"
                           zFract="0.24776977"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64537"
                           xFract="0.63638384"
                           y3="0.61562"
                           yFract="0.13725831"
                           z3="5.50038"
                           zFract="0.24779375"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92872"
                           xFract="0.63615978"
                           y3="2.8516"
                           yFract="0.63579124"
                           z3="5.74662"
                           zFract="0.25196641"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22331"
                           xFract="0.28681006"
                           y3="1.28775"
                           yFract="0.28711606"
                           z3="7.49701"
                           zFract="0.34491488"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50213"
                           xFract="0.28547254"
                           y3="3.52587"
                           yFract="0.78612612"
                           z3="7.75836"
                           zFract="0.34980947"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7987"
                           xFract="0.78528866"
                           y3="1.28252"
                           yFract="0.28594999"
                           z3="7.75859"
                           zFract="0.34982568"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0884"
                           xFract="0.78532488"
                           y3="3.52721"
                           yFract="0.78642489"
                           z3="7.9138"
                           zFract="0.34967345"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30446"
                           xFract="0.8044658"
                           y3="1.99024"
                           yFract="0.44374287"
                           z3="11.36579"
                           zFract="0.51726234"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02597"
                           xFract="0.94739759"
                           y3="1.95924"
                           yFract="0.43683112"
                           z3="11.21046"
                           zFract="0.50790844"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32307"
                           xFract="0.94504279"
                           y3="4.23834"
                           yFract="0.94497806"
                           z3="8.92598"
                           zFract="0.392647"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05934"
                           xFract="0.13637577"
                           y3="0.6161"
                           yFract="0.13736533"
                           z3="5.34291"
                           zFract="0.24783032"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34768"
                           xFract="0.13611464"
                           y3="2.8611"
                           yFract="0.63790935"
                           z3="5.49976"
                           zFract="0.24775882"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64526"
                           xFract="0.63633925"
                           y3="0.61583"
                           yFract="0.13730513"
                           z3="5.5005"
                           zFract="0.24779938"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92875"
                           xFract="0.63622111"
                           y3="2.8511"
                           yFract="0.63567976"
                           z3="5.74655"
                           zFract="0.25196386"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22358"
                           xFract="0.28682672"
                           y3="1.28807"
                           yFract="0.28718741"
                           z3="7.4968"
                           zFract="0.34490366"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50188"
                           xFract="0.28541866"
                           y3="3.52592"
                           yFract="0.78613727"
                           z3="7.75875"
                           zFract="0.34982849"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79852"
                           xFract="0.78530606"
                           y3="1.28205"
                           yFract="0.28584519"
                           z3="7.75888"
                           zFract="0.34984066"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08857"
                           xFract="0.78532554"
                           y3="3.5275"
                           yFract="0.78648955"
                           z3="7.91417"
                           zFract="0.34968992"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30505"
                           xFract="0.80457431"
                           y3="1.99029"
                           yFract="0.44375401"
                           z3="11.36521"
                           zFract="0.51723321"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02546"
                           xFract="0.9473001"
                           y3="1.95923"
                           yFract="0.43682889"
                           z3="11.2102"
                           zFract="0.50789767"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32294"
                           xFract="0.94503654"
                           y3="4.23817"
                           yFract="0.94494016"
                           z3="8.92611"
                           zFract="0.39265379"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05938"
                           xFract="0.13643348"
                           y3="0.61565"
                           yFract="0.137265"
                           z3="5.34308"
                           zFract="0.24783898"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34778"
                           xFract="0.13617062"
                           y3="2.86077"
                           yFract="0.63783578"
                           z3="5.50022"
                           zFract="0.24778077"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6455"
                           xFract="0.63643452"
                           y3="0.61539"
                           yFract="0.13720703"
                           z3="5.50025"
                           zFract="0.24778763"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92865"
                           xFract="0.63608516"
                           y3="2.85215"
                           yFract="0.63591387"
                           z3="5.74648"
                           zFract="0.25195909"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22291"
                           xFract="0.28674828"
                           y3="1.28761"
                           yFract="0.28708485"
                           z3="7.49715"
                           zFract="0.34492287"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50246"
                           xFract="0.28553523"
                           y3="3.52588"
                           yFract="0.78612835"
                           z3="7.75798"
                           zFract="0.34979058"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79897"
                           xFract="0.78530309"
                           y3="1.28286"
                           yFract="0.28602579"
                           z3="7.75818"
                           zFract="0.34980501"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08817"
                           xFract="0.78530818"
                           y3="3.52696"
                           yFract="0.78636915"
                           z3="7.91343"
                           zFract="0.34965708"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30528"
                           xFract="0.80463655"
                           y3="1.99013"
                           yFract="0.44371834"
                           z3="11.36604"
                           zFract="0.51727194"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02507"
                           xFract="0.94721693"
                           y3="1.9593"
                           yFract="0.4368445"
                           z3="11.21098"
                           zFract="0.50793546"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32318"
                           xFract="0.94505184"
                           y3="4.23845"
                           yFract="0.94500259"
                           z3="8.92596"
                           zFract="0.39264556"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05944"
                           xFract="0.13652616"
                           y3="0.61492"
                           yFract="0.13710224"
                           z3="5.34336"
                           zFract="0.24785322"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34794"
                           xFract="0.1362582"
                           y3="2.86026"
                           yFract="0.63772207"
                           z3="5.50094"
                           zFract="0.24781511"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64588"
                           xFract="0.63658684"
                           y3="0.61468"
                           yFract="0.13704873"
                           z3="5.49985"
                           zFract="0.24776886"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92848"
                           xFract="0.63586682"
                           y3="2.85382"
                           yFract="0.63628621"
                           z3="5.74635"
                           zFract="0.25195067"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22183"
                           xFract="0.28662056"
                           y3="1.28688"
                           yFract="0.28692209"
                           z3="7.49772"
                           zFract="0.34495408"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50339"
                           xFract="0.28572169"
                           y3="3.52582"
                           yFract="0.78611498"
                           z3="7.75677"
                           zFract="0.34973095"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79969"
                           xFract="0.78529902"
                           y3="1.28415"
                           yFract="0.28631341"
                           z3="7.75707"
                           zFract="0.34974844"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08754"
                           xFract="0.7852819"
                           y3="3.5261"
                           yFract="0.7861774"
                           z3="7.91224"
                           zFract="0.34960423"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30564"
                           xFract="0.80473391"
                           y3="1.98988"
                           yFract="0.4436626"
                           z3="11.36735"
                           zFract="0.51733309"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02447"
                           xFract="0.9470876"
                           y3="1.95942"
                           yFract="0.43687125"
                           z3="11.21222"
                           zFract="0.50799545"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32355"
                           xFract="0.94507451"
                           y3="4.23889"
                           yFract="0.94510069"
                           z3="8.92572"
                           zFract="0.39263244"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05942"
                           xFract="0.13652674"
                           y3="0.61488"
                           yFract="0.13709332"
                           z3="5.34338"
                           zFract="0.24785429"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34799"
                           xFract="0.13631229"
                           y3="2.85986"
                           yFract="0.63763288"
                           z3="5.50105"
                           zFract="0.24782082"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64607"
                           xFract="0.63662357"
                           y3="0.61468"
                           yFract="0.13704873"
                           z3="5.49982"
                           zFract="0.2477669"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92845"
                           xFract="0.63582993"
                           y3="2.8541"
                           yFract="0.63634864"
                           z3="5.74581"
                           zFract="0.25192482"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22163"
                           xFract="0.28659078"
                           y3="1.2868"
                           yFract="0.28690425"
                           z3="7.49784"
                           zFract="0.34496045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50331"
                           xFract="0.28569401"
                           y3="3.52593"
                           yFract="0.7861395"
                           z3="7.75655"
                           zFract="0.34972062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79982"
                           xFract="0.78533748"
                           y3="1.28403"
                           yFract="0.28628665"
                           z3="7.75664"
                           zFract="0.34972799"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08772"
                           xFract="0.78531003"
                           y3="3.52616"
                           yFract="0.78619078"
                           z3="7.91206"
                           zFract="0.34959512"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30561"
                           xFract="0.80474033"
                           y3="1.98977"
                           yFract="0.44363807"
                           z3="11.36797"
                           zFract="0.51736259"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0244"
                           xFract="0.94706963"
                           y3="1.95946"
                           yFract="0.43688017"
                           z3="11.21272"
                           zFract="0.50801916"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32367"
                           xFract="0.94508216"
                           y3="4.23903"
                           yFract="0.9451319"
                           z3="8.92534"
                           zFract="0.39261394"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05935"
                           xFract="0.13652542"
                           y3="0.61477"
                           yFract="0.1370688"
                           z3="5.34344"
                           zFract="0.24785751"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34813"
                           xFract="0.13647152"
                           y3="2.85867"
                           yFract="0.63736756"
                           z3="5.50137"
                           zFract="0.24783749"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64664"
                           xFract="0.63673599"
                           y3="0.61466"
                           yFract="0.13704427"
                           z3="5.49976"
                           zFract="0.24776246"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92837"
                           xFract="0.63572117"
                           y3="2.85494"
                           yFract="0.63653592"
                           z3="5.74417"
                           zFract="0.25184633"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22103"
                           xFract="0.28650143"
                           y3="1.28656"
                           yFract="0.28685074"
                           z3="7.4982"
                           zFract="0.34497955"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50307"
                           xFract="0.28561207"
                           y3="3.52625"
                           yFract="0.78621085"
                           z3="7.7559"
                           zFract="0.34969013"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80019"
                           xFract="0.78544899"
                           y3="1.28367"
                           yFract="0.28620639"
                           z3="7.75534"
                           zFract="0.34966623"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08827"
                           xFract="0.78539526"
                           y3="3.52635"
                           yFract="0.78623314"
                           z3="7.91152"
                           zFract="0.34956776"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30552"
                           xFract="0.80475958"
                           y3="1.98944"
                           yFract="0.4435645"
                           z3="11.36982"
                           zFract="0.51745063"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02417"
                           xFract="0.94701072"
                           y3="1.95959"
                           yFract="0.43690916"
                           z3="11.21421"
                           zFract="0.50808986"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32403"
                           xFract="0.94510622"
                           y3="4.23944"
                           yFract="0.94522332"
                           z3="8.92421"
                           zFract="0.39255894"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
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                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05921"
                           xFract="0.1365239"
                           y3="0.61454"
                           yFract="0.13701752"
                           z3="5.34354"
                           zFract="0.24786301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34843"
                           xFract="0.13679274"
                           y3="2.8563"
                           yFract="0.63683915"
                           z3="5.5020"
                           zFract="0.24787029"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64778"
                           xFract="0.63695861"
                           y3="0.61464"
                           yFract="0.13703981"
                           z3="5.49962"
                           zFract="0.2477526"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92821"
                           xFract="0.63550365"
                           y3="2.85662"
                           yFract="0.6369105"
                           z3="5.7409"
                           zFract="0.2516898"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21983"
                           xFract="0.28632386"
                           y3="1.28607"
                           yFract="0.28674149"
                           z3="7.49892"
                           zFract="0.34501778"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50259"
                           xFract="0.28544819"
                           y3="3.52689"
                           yFract="0.78635354"
                           z3="7.75459"
                           zFract="0.34962868"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80094"
                           xFract="0.78567285"
                           y3="1.28296"
                           yFract="0.28604809"
                           z3="7.75274"
                           zFract="0.34954266"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08935"
                           xFract="0.78556296"
                           y3="3.52672"
                           yFract="0.78631564"
                           z3="7.91043"
                           zFract="0.34951263"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30534"
                           xFract="0.80479808"
                           y3="1.98878"
                           yFract="0.44341734"
                           z3="11.37352"
                           zFract="0.51762671"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02372"
                           xFract="0.94689374"
                           y3="1.95986"
                           yFract="0.43696936"
                           z3="11.21719"
                           zFract="0.50823122"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32475"
                           xFract="0.94515435"
                           y3="4.24026"
                           yFract="0.94540614"
                           z3="8.92194"
                           zFract="0.39244846"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05921"
                           xFract="0.13651612"
                           y3="0.61461"
                           yFract="0.13703312"
                           z3="5.34328"
                           zFract="0.24785063"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34841"
                           xFract="0.13683996"
                           y3="2.85584"
                           yFract="0.63673659"
                           z3="5.50191"
                           zFract="0.24786687"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6480"
                           xFract="0.63699559"
                           y3="0.61469"
                           yFract="0.13705096"
                           z3="5.49955"
                           zFract="0.24774858"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9283"
                           xFract="0.63551772"
                           y3="2.85665"
                           yFract="0.63691718"
                           z3="5.74035"
                           zFract="0.25166356"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21999"
                           xFract="0.28636146"
                           y3="1.28601"
                           yFract="0.28672811"
                           z3="7.4991"
                           zFract="0.34502591"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50271"
                           xFract="0.28549916"
                           y3="3.52664"
                           yFract="0.7862978"
                           z3="7.75416"
                           zFract="0.34960848"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80079"
                           xFract="0.78562274"
                           y3="1.28315"
                           yFract="0.28609045"
                           z3="7.75184"
                           zFract="0.34950034"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08934"
                           xFract="0.78555326"
                           y3="3.52679"
                           yFract="0.78633125"
                           z3="7.91001"
                           zFract="0.34949274"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30494"
                           xFract="0.8047463"
                           y3="1.98855"
                           yFract="0.44336606"
                           z3="11.37495"
                           zFract="0.51769567"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02392"
                           xFract="0.94692352"
                           y3="1.95994"
                           yFract="0.43698719"
                           z3="11.2182"
                           zFract="0.50827813"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32493"
                           xFract="0.94516249"
                           y3="4.2405"
                           yFract="0.94545965"
                           z3="8.92133"
                           zFract="0.39241878"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0592"
                           xFract="0.13650086"
                           y3="0.61473"
                           yFract="0.13705988"
                           z3="5.34285"
                           zFract="0.24783019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34839"
                           xFract="0.13691828"
                           y3="2.8551"
                           yFract="0.6365716"
                           z3="5.50175"
                           zFract="0.24786062"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64835"
                           xFract="0.63705215"
                           y3="0.61479"
                           yFract="0.13707326"
                           z3="5.49944"
                           zFract="0.24774222"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92844"
                           xFract="0.63553923"
                           y3="2.8567"
                           yFract="0.63692833"
                           z3="5.73944"
                           zFract="0.25162017"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22024"
                           xFract="0.28642201"
                           y3="1.2859"
                           yFract="0.28670359"
                           z3="7.4994"
                           zFract="0.34503951"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50291"
                           xFract="0.28558114"
                           y3="3.52625"
                           yFract="0.78621085"
                           z3="7.75345"
                           zFract="0.34957508"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80055"
                           xFract="0.7855408"
                           y3="1.28347"
                           yFract="0.2861618"
                           z3="7.75037"
                           zFract="0.34943119"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0893"
                           xFract="0.78553331"
                           y3="3.5269"
                           yFract="0.78635577"
                           z3="7.90933"
                           zFract="0.34946061"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30429"
                           xFract="0.80466173"
                           y3="1.98818"
                           yFract="0.44328357"
                           z3="11.37728"
                           zFract="0.51780802"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02424"
                           xFract="0.94696983"
                           y3="1.96008"
                           yFract="0.43701841"
                           z3="11.21984"
                           zFract="0.50835429"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32523"
                           xFract="0.94517607"
                           y3="4.2409"
                           yFract="0.94554884"
                           z3="8.92033"
                           zFract="0.3923701"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05921"
                           xFract="0.13649835"
                           y3="0.61477"
                           yFract="0.1370688"
                           z3="5.34272"
                           zFract="0.24782396"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34837"
                           xFract="0.13692885"
                           y3="2.85497"
                           yFract="0.63654261"
                           z3="5.50168"
                           zFract="0.24785759"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64842"
                           xFract="0.63706346"
                           y3="0.61481"
                           yFract="0.13707771"
                           z3="5.4994"
                           zFract="0.2477401"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92849"
                           xFract="0.63555223"
                           y3="2.85667"
                           yFract="0.63692164"
                           z3="5.73927"
                           zFract="0.25161206"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22035"
                           xFract="0.2864466"
                           y3="1.28587"
                           yFract="0.2866969"
                           z3="7.49946"
                           zFract="0.34504208"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50298"
                           xFract="0.28560911"
                           y3="3.52612"
                           yFract="0.78618186"
                           z3="7.75327"
                           zFract="0.3495666"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80047"
                           xFract="0.78551312"
                           y3="1.28358"
                           yFract="0.28618632"
                           z3="7.75001"
                           zFract="0.34941426"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08927"
                           xFract="0.7855264"
                           y3="3.52691"
                           yFract="0.786358"
                           z3="7.90915"
                           zFract="0.34945219"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30433"
                           xFract="0.80468168"
                           y3="1.98807"
                           yFract="0.44325904"
                           z3="11.37786"
                           zFract="0.51783543"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02412"
                           xFract="0.94694108"
                           y3="1.96013"
                           yFract="0.43702956"
                           z3="11.22033"
                           zFract="0.50837766"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3253"
                           xFract="0.94517849"
                           y3="4.2410"
                           yFract="0.94557113"
                           z3="8.92008"
                           zFract="0.39235794"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05924"
                           xFract="0.13649416"
                           y3="0.61486"
                           yFract="0.13708886"
                           z3="5.34232"
                           zFract="0.24780487"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34832"
                           xFract="0.13696472"
                           y3="2.85456"
                           yFract="0.6364512"
                           z3="5.50147"
                           zFract="0.24784852"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64861"
                           xFract="0.63709464"
                           y3="0.61486"
                           yFract="0.13708886"
                           z3="5.49928"
                           zFract="0.24773381"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92865"
                           xFract="0.63559427"
                           y3="2.85657"
                           yFract="0.63689935"
                           z3="5.73874"
                           zFract="0.25158677"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22065"
                           xFract="0.28651127"
                           y3="1.28581"
                           yFract="0.28668352"
                           z3="7.49964"
                           zFract="0.3450498"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50319"
                           xFract="0.28569302"
                           y3="3.52573"
                           yFract="0.78609491"
                           z3="7.75272"
                           zFract="0.34954072"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80023"
                           xFract="0.78543007"
                           y3="1.28391"
                           yFract="0.2862599"
                           z3="7.74893"
                           zFract="0.34936348"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08915"
                           xFract="0.78549875"
                           y3="3.52695"
                           yFract="0.78636692"
                           z3="7.90862"
                           zFract="0.34942748"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30444"
                           xFract="0.80473848"
                           y3="1.98775"
                           yFract="0.4431877"
                           z3="11.37959"
                           zFract="0.51791722"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02375"
                           xFract="0.946854"
                           y3="1.96027"
                           yFract="0.43706077"
                           z3="11.22178"
                           zFract="0.50844686"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32551"
                           xFract="0.94518577"
                           y3="4.2413"
                           yFract="0.94563802"
                           z3="8.91932"
                           zFract="0.392321"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05931"
                           xFract="0.13648548"
                           y3="0.61506"
                           yFract="0.13713345"
                           z3="5.34153"
                           zFract="0.24776708"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34823"
                           xFract="0.13703728"
                           y3="2.85375"
                           yFract="0.6362706"
                           z3="5.50105"
                           zFract="0.24783033"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64901"
                           xFract="0.63716086"
                           y3="0.61496"
                           yFract="0.13711116"
                           z3="5.49904"
                           zFract="0.24772117"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92897"
                           xFract="0.63567613"
                           y3="2.85639"
                           yFract="0.63685921"
                           z3="5.73768"
                           zFract="0.25153617"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22127"
                           xFract="0.28664668"
                           y3="1.28567"
                           yFract="0.28665231"
                           z3="7.5000"
                           zFract="0.34506522"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50361"
                           xFract="0.28586085"
                           y3="3.52495"
                           yFract="0.785921"
                           z3="7.75161"
                           zFract="0.34948847"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79976"
                           xFract="0.7852648"
                           y3="1.28458"
                           yFract="0.28640928"
                           z3="7.74677"
                           zFract="0.34926188"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08891"
                           xFract="0.78544236"
                           y3="3.52704"
                           yFract="0.78638699"
                           z3="7.90755"
                           zFract="0.34937758"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30465"
                           xFract="0.80485016"
                           y3="1.98711"
                           yFract="0.443045"
                           z3="11.38306"
                           zFract="0.51808129"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02301"
                           xFract="0.94667984"
                           y3="1.96055"
                           yFract="0.4371232"
                           z3="11.2247"
                           zFract="0.50858621"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32594"
                           xFract="0.94520227"
                           y3="4.2419"
                           yFract="0.9457718"
                           z3="8.9178"
                           zFract="0.39224709"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05932"
                           xFract="0.13648297"
                           y3="0.6151"
                           yFract="0.13714237"
                           z3="5.34133"
                           zFract="0.24775756"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3482"
                           xFract="0.13705369"
                           y3="2.85355"
                           yFract="0.63622601"
                           z3="5.50095"
                           zFract="0.24782604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6491"
                           xFract="0.63717493"
                           y3="0.61499"
                           yFract="0.13711785"
                           z3="5.49898"
                           zFract="0.24771803"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92905"
                           xFract="0.63569715"
                           y3="2.85634"
                           yFract="0.63684807"
                           z3="5.73743"
                           zFract="0.25152424"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22142"
                           xFract="0.28667901"
                           y3="1.28564"
                           yFract="0.28664562"
                           z3="7.50009"
                           zFract="0.34506908"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50371"
                           xFract="0.28590128"
                           y3="3.52476"
                           yFract="0.78587864"
                           z3="7.75134"
                           zFract="0.34947577"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79964"
                           xFract="0.78522383"
                           y3="1.28474"
                           yFract="0.28644496"
                           z3="7.74626"
                           zFract="0.34923791"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08886"
                           xFract="0.78543047"
                           y3="3.52706"
                           yFract="0.78639145"
                           z3="7.90729"
                           zFract="0.34936543"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.3047"
                           xFract="0.8048776"
                           y3="1.98695"
                           yFract="0.44300933"
                           z3="11.3839"
                           zFract="0.51812102"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02284"
                           xFract="0.9466392"
                           y3="1.96062"
                           yFract="0.43713881"
                           z3="11.2254"
                           zFract="0.50861958"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32604"
                           xFract="0.94520494"
                           y3="4.24205"
                           yFract="0.94580524"
                           z3="8.91743"
                           zFract="0.3922291"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05942"
                           xFract="0.13650786"
                           y3="0.61505"
                           yFract="0.13713123"
                           z3="5.34124"
                           zFract="0.24775311"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3482"
                           xFract="0.13703925"
                           y3="2.85368"
                           yFract="0.63625499"
                           z3="5.50083"
                           zFract="0.24782016"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64901"
                           xFract="0.63716419"
                           y3="0.61493"
                           yFract="0.13710447"
                           z3="5.49888"
                           zFract="0.24771368"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9291"
                           xFract="0.6357157"
                           y3="2.85626"
                           yFract="0.63683023"
                           z3="5.73742"
                           zFract="0.25152376"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22147"
                           xFract="0.28669201"
                           y3="1.28561"
                           yFract="0.28663893"
                           z3="7.50003"
                           zFract="0.34506615"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50374"
                           xFract="0.28591152"
                           y3="3.52472"
                           yFract="0.78586972"
                           z3="7.75117"
                           zFract="0.34946774"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79965"
                           xFract="0.78522243"
                           y3="1.28477"
                           yFract="0.28645164"
                           z3="7.74613"
                           zFract="0.3492317"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08883"
                           xFract="0.78542689"
                           y3="3.52704"
                           yFract="0.78638699"
                           z3="7.90719"
                           zFract="0.34936083"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30464"
                           xFract="0.80487821"
                           y3="1.98684"
                           yFract="0.4429848"
                           z3="11.38453"
                           zFract="0.51815108"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02281"
                           xFract="0.94662785"
                           y3="1.96067"
                           yFract="0.43714995"
                           z3="11.22589"
                           zFract="0.50864269"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3261"
                           xFract="0.94520766"
                           y3="4.24213"
                           yFract="0.94582308"
                           z3="8.91715"
                           zFract="0.3922156"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05972"
                           xFract="0.13658473"
                           y3="0.61488"
                           yFract="0.13709332"
                           z3="5.34094"
                           zFract="0.24773838"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3482"
                           xFract="0.13699705"
                           y3="2.85406"
                           yFract="0.63633972"
                           z3="5.50047"
                           zFract="0.24780255"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64873"
                           xFract="0.63712894"
                           y3="0.61476"
                           yFract="0.13706657"
                           z3="5.49859"
                           zFract="0.2477011"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92925"
                           xFract="0.63577024"
                           y3="2.85603"
                           yFract="0.63677895"
                           z3="5.73741"
                           zFract="0.25152324"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22163"
                           xFract="0.28673183"
                           y3="1.28553"
                           yFract="0.28662109"
                           z3="7.49984"
                           zFract="0.34505687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50381"
                           xFract="0.28593727"
                           y3="3.52461"
                           yFract="0.78584519"
                           z3="7.75067"
                           zFract="0.34944414"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79967"
                           xFract="0.7852163"
                           y3="1.28486"
                           yFract="0.28647171"
                           z3="7.74576"
                           zFract="0.34921405"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08876"
                           xFract="0.78542224"
                           y3="3.52696"
                           yFract="0.78636915"
                           z3="7.9069"
                           zFract="0.34934749"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30445"
                           xFract="0.80487813"
                           y3="1.98651"
                           yFract="0.44291123"
                           z3="11.38643"
                           zFract="0.51824177"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02274"
                           xFract="0.94659877"
                           y3="1.96081"
                           yFract="0.43718117"
                           z3="11.22736"
                           zFract="0.50871197"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32626"
                           xFract="0.94521193"
                           y3="4.24237"
                           yFract="0.94587659"
                           z3="8.91631"
                           zFract="0.39217513"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06031"
                           xFract="0.13673545"
                           y3="0.61455"
                           yFract="0.13701975"
                           z3="5.34036"
                           zFract="0.24770988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34819"
                           xFract="0.13691182"
                           y3="2.85481"
                           yFract="0.63650694"
                           z3="5.49975"
                           zFract="0.24776738"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64817"
                           xFract="0.63705844"
                           y3="0.61442"
                           yFract="0.13699076"
                           z3="5.4980"
                           zFract="0.24767546"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92955"
                           xFract="0.63588044"
                           y3="2.85556"
                           yFract="0.63667416"
                           z3="5.73739"
                           zFract="0.25152221"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22196"
                           xFract="0.28681228"
                           y3="1.28538"
                           yFract="0.28658765"
                           z3="7.49947"
                           zFract="0.34503872"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50397"
                           xFract="0.28599153"
                           y3="3.5244"
                           yFract="0.78579837"
                           z3="7.74968"
                           zFract="0.34939735"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7997"
                           xFract="0.78519989"
                           y3="1.28506"
                           yFract="0.2865163"
                           z3="7.74501"
                           zFract="0.34917827"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08862"
                           xFract="0.78541073"
                           y3="3.52682"
                           yFract="0.78633794"
                           z3="7.9063"
                           zFract="0.34931984"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30407"
                           xFract="0.80487908"
                           y3="1.98584"
                           yFract="0.44276184"
                           z3="11.39023"
                           zFract="0.51842315"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02261"
                           xFract="0.94654142"
                           y3="1.9611"
                           yFract="0.43724583"
                           z3="11.2303"
                           zFract="0.50885048"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32659"
                           xFract="0.94522131"
                           y3="4.24286"
                           yFract="0.94598584"
                           z3="8.91462"
                           zFract="0.39209367"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0615"
                           xFract="0.13703992"
                           y3="0.61388"
                           yFract="0.13687036"
                           z3="5.33919"
                           zFract="0.2476524"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34817"
                           xFract="0.13673914"
                           y3="2.85633"
                           yFract="0.63684584"
                           z3="5.49833"
                           zFract="0.24769795"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64705"
                           xFract="0.63691854"
                           y3="0.61373"
                           yFract="0.13683692"
                           z3="5.49682"
                           zFract="0.24762421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93015"
                           xFract="0.63610083"
                           y3="2.85462"
                           yFract="0.63646458"
                           z3="5.73734"
                           zFract="0.25151969"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2226"
                           xFract="0.28697155"
                           y3="1.28506"
                           yFract="0.2865163"
                           z3="7.49874"
                           zFract="0.34500299"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50428"
                           xFract="0.28609922"
                           y3="3.52397"
                           yFract="0.7857025"
                           z3="7.74769"
                           zFract="0.34930335"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79978"
                           xFract="0.78517315"
                           y3="1.28544"
                           yFract="0.28660103"
                           z3="7.74351"
                           zFract="0.34910668"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08833"
                           xFract="0.78538687"
                           y3="3.52653"
                           yFract="0.78627328"
                           z3="7.90512"
                           zFract="0.34926553"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.3033"
                           xFract="0.80487793"
                           y3="1.98451"
                           yFract="0.44246531"
                           z3="11.39782"
                           zFract="0.51878546"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02233"
                           xFract="0.94642399"
                           y3="1.96167"
                           yFract="0.43737291"
                           z3="11.23618"
                           zFract="0.50912757"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32725"
                           xFract="0.94524118"
                           y3="4.24383"
                           yFract="0.94620211"
                           z3="8.91124"
                           zFract="0.39193078"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06162"
                           xFract="0.1370709"
                           y3="0.61381"
                           yFract="0.13685476"
                           z3="5.33911"
                           zFract="0.2476484"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34819"
                           xFract="0.13672301"
                           y3="2.85651"
                           yFract="0.63688597"
                           z3="5.4982"
                           zFract="0.24769146"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64693"
                           xFract="0.6369009"
                           y3="0.61368"
                           yFract="0.13682577"
                           z3="5.4967"
                           zFract="0.24761898"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9302"
                           xFract="0.63612716"
                           y3="2.85447"
                           yFract="0.63643113"
                           z3="5.73733"
                           zFract="0.25151933"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22263"
                           xFract="0.28697846"
                           y3="1.28505"
                           yFract="0.28651407"
                           z3="7.49859"
                           zFract="0.34499585"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50428"
                           xFract="0.28610033"
                           y3="3.52396"
                           yFract="0.78570027"
                           z3="7.74747"
                           zFract="0.34929299"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79984"
                           xFract="0.78518475"
                           y3="1.28544"
                           yFract="0.28660103"
                           z3="7.74339"
                           zFract="0.34910084"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08833"
                           xFract="0.78539242"
                           y3="3.52648"
                           yFract="0.78626213"
                           z3="7.90501"
                           zFract="0.34926042"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30343"
                           xFract="0.80492305"
                           y3="1.98433"
                           yFract="0.44242517"
                           z3="11.39873"
                           zFract="0.51882829"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02207"
                           xFract="0.94636484"
                           y3="1.96175"
                           yFract="0.43739075"
                           z3="11.23697"
                           zFract="0.50916544"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32732"
                           xFract="0.94524472"
                           y3="4.24392"
                           yFract="0.94622217"
                           z3="8.91086"
                           zFract="0.39191252"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06201"
                           xFract="0.13716629"
                           y3="0.61363"
                           yFract="0.13681462"
                           z3="5.33885"
                           zFract="0.24763532"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34825"
                           xFract="0.13667464"
                           y3="2.85705"
                           yFract="0.63700637"
                           z3="5.49781"
                           zFract="0.247672"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64658"
                           xFract="0.636851"
                           y3="0.61352"
                           yFract="0.1367901"
                           z3="5.49634"
                           zFract="0.24760328"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93033"
                           xFract="0.63620005"
                           y3="2.85404"
                           yFract="0.63633526"
                           z3="5.7373"
                           zFract="0.25151826"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22273"
                           xFract="0.28700113"
                           y3="1.28502"
                           yFract="0.28650738"
                           z3="7.49814"
                           zFract="0.34497439"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50428"
                           xFract="0.28610033"
                           y3="3.52396"
                           yFract="0.78570027"
                           z3="7.74684"
                           zFract="0.34926329"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80001"
                           xFract="0.78521984"
                           y3="1.28542"
                           yFract="0.28659657"
                           z3="7.74304"
                           zFract="0.34908388"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08835"
                           xFract="0.78541295"
                           y3="3.52633"
                           yFract="0.78622869"
                           z3="7.90471"
                           zFract="0.34924647"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30383"
                           xFract="0.80505925"
                           y3="1.9838"
                           yFract="0.44230701"
                           z3="11.40144"
                           zFract="0.5189558"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02129"
                           xFract="0.94618627"
                           y3="1.9620"
                           yFract="0.43744649"
                           z3="11.23934"
                           zFract="0.50927902"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32751"
                           xFract="0.94525146"
                           y3="4.24419"
                           yFract="0.94628237"
                           z3="8.90969"
                           zFract="0.39185635"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06211"
                           xFract="0.13719117"
                           y3="0.61358"
                           yFract="0.13680347"
                           z3="5.33878"
                           zFract="0.24763181"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34827"
                           xFract="0.13666296"
                           y3="2.85719"
                           yFract="0.63703758"
                           z3="5.49771"
                           zFract="0.24766699"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64648"
                           xFract="0.63683611"
                           y3="0.61348"
                           yFract="0.13678118"
                           z3="5.49625"
                           zFract="0.2475994"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93037"
                           xFract="0.63622111"
                           y3="2.85392"
                           yFract="0.6363085"
                           z3="5.73729"
                           zFract="0.25151787"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22276"
                           xFract="0.28700804"
                           y3="1.28501"
                           yFract="0.28650515"
                           z3="7.49801"
                           zFract="0.34496819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50428"
                           xFract="0.28610033"
                           y3="3.52396"
                           yFract="0.78570027"
                           z3="7.74667"
                           zFract="0.34925527"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80006"
                           xFract="0.7852295"
                           y3="1.28542"
                           yFract="0.28659657"
                           z3="7.74294"
                           zFract="0.34907903"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08836"
                           xFract="0.78541932"
                           y3="3.52629"
                           yFract="0.78621977"
                           z3="7.90462"
                           zFract="0.34924227"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30393"
                           xFract="0.80509524"
                           y3="1.98365"
                           yFract="0.44227356"
                           z3="11.40218"
                           zFract="0.51899065"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02108"
                           xFract="0.94613901"
                           y3="1.96206"
                           yFract="0.43745987"
                           z3="11.23998"
                           zFract="0.5093097"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32757"
                           xFract="0.94525529"
                           y3="4.24426"
                           yFract="0.94629798"
                           z3="8.90937"
                           zFract="0.39184097"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06216"
                           xFract="0.13719973"
                           y3="0.61359"
                           yFract="0.1368057"
                           z3="5.3388"
                           zFract="0.24763259"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34833"
                           xFract="0.13666234"
                           y3="2.8573"
                           yFract="0.63706211"
                           z3="5.49769"
                           zFract="0.24766569"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64645"
                           xFract="0.63682698"
                           y3="0.61351"
                           yFract="0.13678787"
                           z3="5.49621"
                           zFract="0.24759755"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93035"
                           xFract="0.63623501"
                           y3="2.85376"
                           yFract="0.63627283"
                           z3="5.73724"
                           zFract="0.25151584"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2227"
                           xFract="0.28699089"
                           y3="1.28506"
                           yFract="0.2865163"
                           z3="7.49779"
                           zFract="0.34495791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50424"
                           xFract="0.28608371"
                           y3="3.52404"
                           yFract="0.78571811"
                           z3="7.74656"
                           zFract="0.34925007"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80018"
                           xFract="0.78526159"
                           y3="1.28534"
                           yFract="0.28657873"
                           z3="7.74295"
                           zFract="0.34907928"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08843"
                           xFract="0.78543952"
                           y3="3.52623"
                           yFract="0.78620639"
                           z3="7.90461"
                           zFract="0.34924169"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30386"
                           xFract="0.80509837"
                           y3="1.9835"
                           yFract="0.44224012"
                           z3="11.40304"
                           zFract="0.51903165"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02102"
                           xFract="0.94611964"
                           y3="1.96213"
                           yFract="0.43747547"
                           z3="11.24066"
                           zFract="0.50934182"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32759"
                           xFract="0.94525804"
                           y3="4.24427"
                           yFract="0.94630021"
                           z3="8.90912"
                           zFract="0.39182911"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0623"
                           xFract="0.13722568"
                           y3="0.6136"
                           yFract="0.13680793"
                           z3="5.33886"
                           zFract="0.247635"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34851"
                           xFract="0.13666271"
                           y3="2.85761"
                           yFract="0.63713123"
                           z3="5.49764"
                           zFract="0.2476623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64636"
                           xFract="0.63679848"
                           y3="0.61361"
                           yFract="0.13681016"
                           z3="5.49609"
                           zFract="0.24759198"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93032"
                           xFract="0.63628474"
                           y3="2.85326"
                           yFract="0.63616135"
                           z3="5.73711"
                           zFract="0.25151063"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22253"
                           xFract="0.28694358"
                           y3="1.28519"
                           yFract="0.28654529"
                           z3="7.49712"
                           zFract="0.34492659"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50411"
                           xFract="0.28603303"
                           y3="3.52427"
                           yFract="0.78576939"
                           z3="7.74623"
                           zFract="0.3492345"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80057"
                           xFract="0.78536364"
                           y3="1.2851"
                           yFract="0.28652522"
                           z3="7.74295"
                           zFract="0.34907856"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08864"
                           xFract="0.78550233"
                           y3="3.52603"
                           yFract="0.7861618"
                           z3="7.90455"
                           zFract="0.34923859"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30366"
                           xFract="0.80511301"
                           y3="1.98302"
                           yFract="0.4421331"
                           z3="11.40563"
                           zFract="0.51915515"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02084"
                           xFract="0.94606152"
                           y3="1.96234"
                           yFract="0.4375223"
                           z3="11.24269"
                           zFract="0.5094377"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32767"
                           xFract="0.94526907"
                           y3="4.24431"
                           yFract="0.94630913"
                           z3="8.90835"
                           zFract="0.39179251"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06259"
                           xFract="0.13727953"
                           y3="0.61362"
                           yFract="0.13681239"
                           z3="5.33899"
                           zFract="0.24764026"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34887"
                           xFract="0.13666234"
                           y3="2.85824"
                           yFract="0.63727169"
                           z3="5.49754"
                           zFract="0.24765549"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64617"
                           xFract="0.63674064"
                           y3="0.6138"
                           yFract="0.13685253"
                           z3="5.49586"
                           zFract="0.24758137"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93024"
                           xFract="0.63637923"
                           y3="2.85227"
                           yFract="0.63594062"
                           z3="5.73684"
                           zFract="0.25149978"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2222"
                           xFract="0.28684869"
                           y3="1.28547"
                           yFract="0.28660772"
                           z3="7.49579"
                           zFract="0.34486437"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50385"
                           xFract="0.28593168"
                           y3="3.52473"
                           yFract="0.78587195"
                           z3="7.74556"
                           zFract="0.34920289"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80133"
                           xFract="0.78556499"
                           y3="1.28461"
                           yFract="0.28641597"
                           z3="7.74297"
                           zFract="0.34907813"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08906"
                           xFract="0.78562684"
                           y3="3.52564"
                           yFract="0.78607484"
                           z3="7.90445"
                           zFract="0.34923332"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30325"
                           xFract="0.80514036"
                           y3="1.98206"
                           yFract="0.44191906"
                           z3="11.41082"
                           zFract="0.51940264"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02048"
                           xFract="0.94594527"
                           y3="1.96276"
                           yFract="0.43761594"
                           z3="11.24676"
                           zFract="0.50962993"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32783"
                           xFract="0.94529"
                           y3="4.2444"
                           yFract="0.9463292"
                           z3="8.90681"
                           zFract="0.39171929"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06318"
                           xFract="0.13738804"
                           y3="0.61367"
                           yFract="0.13682354"
                           z3="5.33924"
                           zFract="0.24765026"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3496"
                           xFract="0.13666353"
                           y3="2.8595"
                           yFract="0.63755262"
                           z3="5.49734"
                           zFract="0.24764185"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6458"
                           xFract="0.63662579"
                           y3="0.61419"
                           yFract="0.13693948"
                           z3="5.49541"
                           zFract="0.24756057"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9301"
                           xFract="0.63657318"
                           y3="2.85028"
                           yFract="0.63549693"
                           z3="5.73631"
                           zFract="0.25147852"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22154"
                           xFract="0.28666001"
                           y3="1.28602"
                           yFract="0.28673034"
                           z3="7.49311"
                           zFract="0.34473899"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50333"
                           xFract="0.28572786"
                           y3="3.52566"
                           yFract="0.7860793"
                           z3="7.74422"
                           zFract="0.34913966"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80286"
                           xFract="0.78596851"
                           y3="1.28364"
                           yFract="0.2861997"
                           z3="7.7430"
                           zFract="0.34907675"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0899"
                           xFract="0.78587587"
                           y3="3.52486"
                           yFract="0.78590093"
                           z3="7.90424"
                           zFract="0.34922229"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30243"
                           xFract="0.80519396"
                           y3="1.98015"
                           yFract="0.4414932"
                           z3="11.42119"
                           zFract="0.51989714"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01976"
                           xFract="0.94571278"
                           y3="1.9636"
                           yFract="0.43780322"
                           z3="11.25489"
                           zFract="0.51001394"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32814"
                           xFract="0.94533217"
                           y3="4.24456"
                           yFract="0.94636487"
                           z3="8.90374"
                           zFract="0.39157338"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06282"
                           xFract="0.13732177"
                           y3="0.61364"
                           yFract="0.13681685"
                           z3="5.33909"
                           zFract="0.24764428"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34915"
                           xFract="0.13666316"
                           y3="2.85872"
                           yFract="0.63737871"
                           z3="5.49746"
                           zFract="0.24765011"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64603"
                           xFract="0.63669692"
                           y3="0.61395"
                           yFract="0.13688597"
                           z3="5.49569"
                           zFract="0.2475735"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93019"
                           xFract="0.63645397"
                           y3="2.85151"
                           yFract="0.63577117"
                           z3="5.73664"
                           zFract="0.25149177"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22195"
                           xFract="0.28677703"
                           y3="1.28568"
                           yFract="0.28665454"
                           z3="7.49476"
                           zFract="0.34481617"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50365"
                           xFract="0.28585303"
                           y3="3.52509"
                           yFract="0.78595222"
                           z3="7.74505"
                           zFract="0.34917882"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80192"
                           xFract="0.78572015"
                           y3="1.28424"
                           yFract="0.28633348"
                           z3="7.74298"
                           zFract="0.34907752"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08938"
                           xFract="0.78572203"
                           y3="3.52534"
                           yFract="0.78600796"
                           z3="7.90437"
                           zFract="0.34922912"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30294"
                           xFract="0.80516151"
                           y3="1.98133"
                           yFract="0.4417563"
                           z3="11.41479"
                           zFract="0.51959194"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0202"
                           xFract="0.9458556"
                           y3="1.96308"
                           yFract="0.43768729"
                           z3="11.24988"
                           zFract="0.50977731"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32795"
                           xFract="0.94530654"
                           y3="4.24446"
                           yFract="0.94634257"
                           z3="8.90563"
                           zFract="0.3916632"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06268"
                           xFract="0.13727471"
                           y3="0.61382"
                           yFract="0.13685698"
                           z3="5.33911"
                           zFract="0.24764533"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34929"
                           xFract="0.136698"
                           y3="2.85865"
                           yFract="0.6373631"
                           z3="5.49752"
                           zFract="0.24765265"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64627"
                           xFract="0.63673221"
                           y3="0.61405"
                           yFract="0.13690827"
                           z3="5.49586"
                           zFract="0.24758066"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93015"
                           xFract="0.63646179"
                           y3="2.85137"
                           yFract="0.63573996"
                           z3="5.73656"
                           zFract="0.25148835"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22193"
                           xFract="0.28674873"
                           y3="1.2859"
                           yFract="0.28670359"
                           z3="7.49432"
                           zFract="0.34479512"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50399"
                           xFract="0.2859221"
                           y3="3.52506"
                           yFract="0.78594553"
                           z3="7.74505"
                           zFract="0.34917789"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8020"
                           xFract="0.78572895"
                           y3="1.2843"
                           yFract="0.28634685"
                           z3="7.74318"
                           zFract="0.34908661"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08923"
                           xFract="0.78570858"
                           y3="3.5252"
                           yFract="0.78597674"
                           z3="7.90432"
                           zFract="0.34922743"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30286"
                           xFract="0.80519491"
                           y3="1.98089"
                           yFract="0.44165819"
                           z3="11.41703"
                           zFract="0.51969852"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01991"
                           xFract="0.94577732"
                           y3="1.96328"
                           yFract="0.43773188"
                           z3="11.25167"
                           zFract="0.50986222"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32785"
                           xFract="0.94531608"
                           y3="4.2442"
                           yFract="0.9462846"
                           z3="8.90583"
                           zFract="0.39167336"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06227"
                           xFract="0.1371377"
                           y3="0.61434"
                           yFract="0.13697292"
                           z3="5.33919"
                           zFract="0.24764941"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34971"
                           xFract="0.13680364"
                           y3="2.85843"
                           yFract="0.63731405"
                           z3="5.49771"
                           zFract="0.24766076"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64699"
                           xFract="0.63683587"
                           y3="0.61437"
                           yFract="0.13697961"
                           z3="5.49635"
                           zFract="0.24760115"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93004"
                           xFract="0.63648383"
                           y3="2.85098"
                           yFract="0.635653"
                           z3="5.73632"
                           zFract="0.251478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22187"
                           xFract="0.28666494"
                           y3="1.28655"
                           yFract="0.28684851"
                           z3="7.49299"
                           zFract="0.3447315"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50499"
                           xFract="0.2861232"
                           y3="3.52499"
                           yFract="0.78592992"
                           z3="7.74504"
                           zFract="0.34917465"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80226"
                           xFract="0.78575589"
                           y3="1.28451"
                           yFract="0.28639368"
                           z3="7.74377"
                           zFract="0.34911333"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08877"
                           xFract="0.7856674"
                           y3="3.52477"
                           yFract="0.78588087"
                           z3="7.90418"
                           zFract="0.34922288"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30264"
                           xFract="0.80529676"
                           y3="1.97959"
                           yFract="0.44136835"
                           z3="11.42374"
                           zFract="0.5200177"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01904"
                           xFract="0.94554471"
                           y3="1.96386"
                           yFract="0.43786119"
                           z3="11.25705"
                           zFract="0.51011742"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32757"
                           xFract="0.94534969"
                           y3="4.24341"
                           yFract="0.94610847"
                           z3="8.90641"
                           zFract="0.39170283"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06145"
                           xFract="0.13686255"
                           y3="0.61539"
                           yFract="0.13720703"
                           z3="5.33934"
                           zFract="0.2476571"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35055"
                           xFract="0.1370149"
                           y3="2.85799"
                           yFract="0.63721595"
                           z3="5.4981"
                           zFract="0.24767746"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64844"
                           xFract="0.63704733"
                           y3="0.61499"
                           yFract="0.13711785"
                           z3="5.49735"
                           zFract="0.24764308"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92981"
                           xFract="0.63652822"
                           y3="2.85018"
                           yFract="0.63547464"
                           z3="5.73585"
                           zFract="0.25145784"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22175"
                           xFract="0.28649625"
                           y3="1.28786"
                           yFract="0.28714059"
                           z3="7.49033"
                           zFract="0.34460424"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50699"
                           xFract="0.28652652"
                           y3="3.52484"
                           yFract="0.78589648"
                           z3="7.74503"
                           zFract="0.34916866"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80278"
                           xFract="0.785812"
                           y3="1.28491"
                           yFract="0.28648286"
                           z3="7.74495"
                           zFract="0.3491668"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08786"
                           xFract="0.78558588"
                           y3="3.52392"
                           yFract="0.78569135"
                           z3="7.9039"
                           zFract="0.34921372"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30219"
                           xFract="0.80550074"
                           y3="1.97697"
                           yFract="0.44078419"
                           z3="11.43717"
                           zFract="0.52065659"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01729"
                           xFract="0.94507644"
                           y3="1.96503"
                           yFract="0.43812206"
                           z3="11.26782"
                           zFract="0.51062832"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32701"
                           xFract="0.94541579"
                           y3="4.24184"
                           yFract="0.94575842"
                           z3="8.90758"
                           zFract="0.39176223"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06139"
                           xFract="0.13684429"
                           y3="0.61545"
                           yFract="0.13722041"
                           z3="5.33934"
                           zFract="0.24765717"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35062"
                           xFract="0.13703176"
                           y3="2.85796"
                           yFract="0.63720926"
                           z3="5.4981"
                           zFract="0.24767731"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64857"
                           xFract="0.63707247"
                           y3="0.61499"
                           yFract="0.13711785"
                           z3="5.49744"
                           zFract="0.24764695"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92982"
                           xFract="0.63652571"
                           y3="2.85022"
                           yFract="0.63548355"
                           z3="5.73581"
                           zFract="0.25145586"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2218"
                           xFract="0.28649703"
                           y3="1.28794"
                           yFract="0.28715843"
                           z3="7.49017"
                           zFract="0.34459642"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50713"
                           xFract="0.28655247"
                           y3="3.52485"
                           yFract="0.78589871"
                           z3="7.74509"
                           zFract="0.34917107"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80278"
                           xFract="0.78581533"
                           y3="1.28488"
                           yFract="0.28647617"
                           z3="7.74513"
                           zFract="0.34917534"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08782"
                           xFract="0.78557925"
                           y3="3.52391"
                           yFract="0.78568912"
                           z3="7.9039"
                           zFract="0.34921385"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30194"
                           xFract="0.80548351"
                           y3="1.97669"
                           yFract="0.44072176"
                           z3="11.43867"
                           zFract="0.5207285"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0173"
                           xFract="0.94506393"
                           y3="1.96516"
                           yFract="0.43815104"
                           z3="11.26893"
                           zFract="0.51068041"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32695"
                           xFract="0.9454253"
                           y3="4.24165"
                           yFract="0.94571606"
                           z3="8.90774"
                           zFract="0.39177027"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06123"
                           xFract="0.13679336"
                           y3="0.61563"
                           yFract="0.13726054"
                           z3="5.33931"
                           zFract="0.24765592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3508"
                           xFract="0.13707656"
                           y3="2.85787"
                           yFract="0.63718919"
                           z3="5.49813"
                           zFract="0.24767836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64896"
                           xFract="0.63715009"
                           y3="0.61497"
                           yFract="0.13711339"
                           z3="5.49769"
                           zFract="0.24765765"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92983"
                           xFract="0.63651543"
                           y3="2.85033"
                           yFract="0.63550808"
                           z3="5.73568"
                           zFract="0.25144951"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22193"
                           xFract="0.28649329"
                           y3="1.2882"
                           yFract="0.2872164"
                           z3="7.4897"
                           zFract="0.34457345"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50755"
                           xFract="0.28662812"
                           y3="3.5249"
                           yFract="0.78590985"
                           z3="7.74527"
                           zFract="0.34917826"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80278"
                           xFract="0.78582422"
                           y3="1.2848"
                           yFract="0.28645833"
                           z3="7.74566"
                           zFract="0.34920046"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08771"
                           xFract="0.78556021"
                           y3="3.52389"
                           yFract="0.78568466"
                           z3="7.90392"
                           zFract="0.34921515"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.3012"
                           xFract="0.80543485"
                           y3="1.97584"
                           yFract="0.44053225"
                           z3="11.44316"
                           zFract="0.52094376"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01734"
                           xFract="0.94502946"
                           y3="1.96554"
                           yFract="0.43823577"
                           z3="11.27227"
                           zFract="0.51083714"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32677"
                           xFract="0.9454538"
                           y3="4.24108"
                           yFract="0.94558897"
                           z3="8.90822"
                           zFract="0.39179437"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.88">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06089"
                           xFract="0.13668876"
                           y3="0.61598"
                           yFract="0.13733858"
                           z3="5.33925"
                           zFract="0.24765349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35116"
                           xFract="0.13716615"
                           y3="2.85769"
                           yFract="0.63714906"
                           z3="5.49817"
                           zFract="0.24767951"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64973"
                           xFract="0.63730228"
                           y3="0.61494"
                           yFract="0.1371067"
                           z3="5.4982"
                           zFract="0.24767952"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92985"
                           xFract="0.63649375"
                           y3="2.85056"
                           yFract="0.63555936"
                           z3="5.73543"
                           zFract="0.25143728"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22219"
                           xFract="0.2864858"
                           y3="1.28872"
                           yFract="0.28733233"
                           z3="7.48874"
                           zFract="0.34452656"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50838"
                           xFract="0.28677858"
                           y3="3.52499"
                           yFract="0.78592992"
                           z3="7.74563"
                           zFract="0.34919269"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80278"
                           xFract="0.78584199"
                           y3="1.28464"
                           yFract="0.28642266"
                           z3="7.74673"
                           zFract="0.34925118"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08749"
                           xFract="0.78552212"
                           y3="3.52385"
                           yFract="0.78567575"
                           z3="7.90396"
                           zFract="0.34921773"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.29971"
                           xFract="0.80533448"
                           y3="1.97415"
                           yFract="0.44015545"
                           z3="11.45216"
                           zFract="0.52137523"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01742"
                           xFract="0.94496052"
                           y3="1.9663"
                           yFract="0.43840522"
                           z3="11.27894"
                           zFract="0.51115013"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3264"
                           xFract="0.94550999"
                           y3="4.23993"
                           yFract="0.94533257"
                           z3="8.90916"
                           zFract="0.39184168"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.89">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06113"
                           xFract="0.13676293"
                           y3="0.61573"
                           yFract="0.13728284"
                           z3="5.33929"
                           zFract="0.2476551"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35091"
                           xFract="0.13710449"
                           y3="2.85781"
                           yFract="0.63717582"
                           z3="5.49814"
                           zFract="0.24767861"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6492"
                           xFract="0.6371976"
                           y3="0.61496"
                           yFract="0.13711116"
                           z3="5.49785"
                           zFract="0.24766451"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92984"
                           xFract="0.63650958"
                           y3="2.8504"
                           yFract="0.63552369"
                           z3="5.73561"
                           zFract="0.25144607"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22201"
                           xFract="0.28649098"
                           y3="1.28836"
                           yFract="0.28725207"
                           z3="7.4894"
                           zFract="0.3445588"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5078"
                           xFract="0.28667312"
                           y3="3.52493"
                           yFract="0.78591654"
                           z3="7.74538"
                           zFract="0.34918267"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80278"
                           xFract="0.78582977"
                           y3="1.28475"
                           yFract="0.28644719"
                           z3="7.74599"
                           zFract="0.3492161"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08764"
                           xFract="0.78554779"
                           y3="3.52388"
                           yFract="0.78568243"
                           z3="7.90393"
                           zFract="0.34921584"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30074"
                           xFract="0.80540256"
                           y3="1.97533"
                           yFract="0.44041854"
                           z3="11.44592"
                           zFract="0.52107607"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01736"
                           xFract="0.94500779"
                           y3="1.96577"
                           yFract="0.43828705"
                           z3="11.27431"
                           zFract="0.51093288"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32665"
                           xFract="0.94547058"
                           y3="4.24072"
                           yFract="0.9455087"
                           z3="8.90851"
                           zFract="0.39180899"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06114"
                           xFract="0.1367693"
                           y3="0.61569"
                           yFract="0.13727392"
                           z3="5.33924"
                           zFract="0.24765278"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35092"
                           xFract="0.1371042"
                           y3="2.85783"
                           yFract="0.63718028"
                           z3="5.49807"
                           zFract="0.24767525"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64927"
                           xFract="0.63722668"
                           y3="0.61482"
                           yFract="0.13707994"
                           z3="5.49789"
                           zFract="0.24766643"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92991"
                           xFract="0.63649091"
                           y3="2.85069"
                           yFract="0.63558835"
                           z3="5.7356"
                           zFract="0.25144491"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22217"
                           xFract="0.28652081"
                           y3="1.28837"
                           yFract="0.2872543"
                           z3="7.48948"
                           zFract="0.3445621"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5078"
                           xFract="0.28666312"
                           y3="3.52502"
                           yFract="0.78593661"
                           z3="7.74557"
                           zFract="0.34919148"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80268"
                           xFract="0.78583043"
                           y3="1.28457"
                           yFract="0.28640705"
                           z3="7.7463"
                           zFract="0.34923131"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08775"
                           xFract="0.78555239"
                           y3="3.52403"
                           yFract="0.78571588"
                           z3="7.90402"
                           zFract="0.34921951"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30069"
                           xFract="0.80543621"
                           y3="1.97494"
                           yFract="0.44033159"
                           z3="11.44784"
                           zFract="0.52116739"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01709"
                           xFract="0.9449356"
                           y3="1.96595"
                           yFract="0.43832718"
                           z3="11.27584"
                           zFract="0.5110055"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32659"
                           xFract="0.94549008"
                           y3="4.24044"
                           yFract="0.94544628"
                           z3="8.90875"
                           zFract="0.39182095"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.91">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06118"
                           xFract="0.13679258"
                           y3="0.61555"
                           yFract="0.1372427"
                           z3="5.33906"
                           zFract="0.24764441"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35094"
                           xFract="0.1371014"
                           y3="2.85789"
                           yFract="0.63719365"
                           z3="5.49787"
                           zFract="0.24766566"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64951"
                           xFract="0.63732194"
                           y3="0.61438"
                           yFract="0.13698184"
                           z3="5.49801"
                           zFract="0.24767213"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93011"
                           xFract="0.63643628"
                           y3="2.85153"
                           yFract="0.63577563"
                           z3="5.73557"
                           zFract="0.25144152"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22268"
                           xFract="0.28661718"
                           y3="1.28839"
                           yFract="0.28725876"
                           z3="7.48971"
                           zFract="0.34457144"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50777"
                           xFract="0.28662511"
                           y3="3.52531"
                           yFract="0.78600127"
                           z3="7.74615"
                           zFract="0.34921843"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80237"
                           xFract="0.78583269"
                           y3="1.28401"
                           yFract="0.2862822"
                           z3="7.74724"
                           zFract="0.34927746"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08806"
                           xFract="0.78556013"
                           y3="3.5245"
                           yFract="0.78582067"
                           z3="7.90427"
                           zFract="0.34922962"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30053"
                           xFract="0.80553299"
                           y3="1.97379"
                           yFract="0.44007518"
                           z3="11.4536"
                           zFract="0.52144136"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01627"
                           xFract="0.94471709"
                           y3="1.96649"
                           yFract="0.43844758"
                           z3="11.28044"
                           zFract="0.51122385"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32639"
                           xFract="0.94554582"
                           y3="4.23959"
                           yFract="0.94525676"
                           z3="8.90947"
                           zFract="0.39185689"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.92">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06127"
                           xFract="0.13683997"
                           y3="0.61528"
                           yFract="0.13718251"
                           z3="5.33872"
                           zFract="0.24762857"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35099"
                           xFract="0.13709885"
                           y3="2.8580"
                           yFract="0.63721818"
                           z3="5.49747"
                           zFract="0.24764647"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64997"
                           xFract="0.63750861"
                           y3="0.6135"
                           yFract="0.13678564"
                           z3="5.49824"
                           zFract="0.24768312"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93052"
                           xFract="0.63632785"
                           y3="2.85322"
                           yFract="0.63615243"
                           z3="5.73552"
                           zFract="0.25143515"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22369"
                           xFract="0.286808"
                           y3="1.28843"
                           yFract="0.28726768"
                           z3="7.49016"
                           zFract="0.34458967"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50773"
                           xFract="0.28655519"
                           y3="3.52587"
                           yFract="0.78612612"
                           z3="7.7473"
                           zFract="0.34927183"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80177"
                           xFract="0.78584108"
                           y3="1.28289"
                           yFract="0.28603248"
                           z3="7.74913"
                           zFract="0.34937017"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08868"
                           xFract="0.78557559"
                           y3="3.52544"
                           yFract="0.78603025"
                           z3="7.90478"
                           zFract="0.34925031"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.30021"
                           xFract="0.80572768"
                           y3="1.97148"
                           yFract="0.43956015"
                           z3="11.46511"
                           zFract="0.52198883"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01462"
                           xFract="0.94427815"
                           y3="1.96757"
                           yFract="0.43868837"
                           z3="11.28963"
                           zFract="0.51166011"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32599"
                           xFract="0.94565729"
                           y3="4.23789"
                           yFract="0.94487773"
                           z3="8.91091"
                           zFract="0.39192878"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.93">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06144"
                           xFract="0.13693392"
                           y3="0.61473"
                           yFract="0.13705988"
                           z3="5.33804"
                           zFract="0.24759693"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3511"
                           xFract="0.13709458"
                           y3="2.85823"
                           yFract="0.63726946"
                           z3="5.49668"
                           zFract="0.24760852"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65091"
                           xFract="0.6378847"
                           y3="0.61175"
                           yFract="0.13639546"
                           z3="5.49871"
                           zFract="0.24770549"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93135"
                           xFract="0.63611293"
                           y3="2.8566"
                           yFract="0.63690604"
                           z3="5.73541"
                           zFract="0.25142193"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2257"
                           xFract="0.2871866"
                           y3="1.28852"
                           yFract="0.28728774"
                           z3="7.49107"
                           zFract="0.34462663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50764"
                           xFract="0.28641118"
                           y3="3.52701"
                           yFract="0.7863803"
                           z3="7.74961"
                           zFract="0.3493791"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80055"
                           xFract="0.785854"
                           y3="1.28065"
                           yFract="0.28553305"
                           z3="7.7529"
                           zFract="0.34955519"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08993"
                           xFract="0.78560846"
                           y3="3.52732"
                           yFract="0.78644941"
                           z3="7.9058"
                           zFract="0.34929165"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.29958"
                           xFract="0.80611788"
                           y3="1.96687"
                           yFract="0.4385323"
                           z3="11.48814"
                           zFract="0.5230842"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01134"
                           xFract="0.94340414"
                           y3="1.96973"
                           yFract="0.43916997"
                           z3="11.30802"
                           zFract="0.51253305"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3252"
                           xFract="0.94588218"
                           y3="4.23449"
                           yFract="0.94411967"
                           z3="8.91379"
                           zFract="0.39207253"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06134"
                           xFract="0.13687794"
                           y3="0.61506"
                           yFract="0.13713345"
                           z3="5.33845"
                           zFract="0.247616"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35103"
                           xFract="0.13709659"
                           y3="2.85809"
                           yFract="0.63723825"
                           z3="5.49716"
                           zFract="0.24763159"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65035"
                           xFract="0.63765982"
                           y3="0.6128"
                           yFract="0.13662957"
                           z3="5.49843"
                           zFract="0.24769215"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93085"
                           xFract="0.63624283"
                           y3="2.85456"
                           yFract="0.6364512"
                           z3="5.73547"
                           zFract="0.2514296"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22449"
                           xFract="0.28695933"
                           y3="1.28846"
                           yFract="0.28727437"
                           z3="7.49052"
                           zFract="0.34460429"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50769"
                           xFract="0.28649636"
                           y3="3.52633"
                           yFract="0.78622869"
                           z3="7.74822"
                           zFract="0.34931456"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80128"
                           xFract="0.7858452"
                           y3="1.2820"
                           yFract="0.28583405"
                           z3="7.75063"
                           zFract="0.3494438"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08918"
                           xFract="0.78558896"
                           y3="3.52619"
                           yFract="0.78619747"
                           z3="7.90518"
                           zFract="0.34926647"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.29996"
                           xFract="0.80588259"
                           y3="1.96965"
                           yFract="0.43915213"
                           z3="11.47426"
                           zFract="0.52242403"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01332"
                           xFract="0.94393131"
                           y3="1.96843"
                           yFract="0.43888012"
                           z3="11.29693"
                           zFract="0.51200662"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32568"
                           xFract="0.9457473"
                           y3="4.23654"
                           yFract="0.94457673"
                           z3="8.91205"
                           zFract="0.39198568"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06149"
                           xFract="0.1369136"
                           y3="0.6150"
                           yFract="0.13712008"
                           z3="5.33853"
                           zFract="0.24761944"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35105"
                           xFract="0.13710379"
                           y3="2.85806"
                           yFract="0.63723156"
                           z3="5.49706"
                           zFract="0.24762687"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65041"
                           xFract="0.63768919"
                           y3="0.61264"
                           yFract="0.13659389"
                           z3="5.4984"
                           zFract="0.24769083"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93101"
                           xFract="0.63621268"
                           y3="2.85511"
                           yFract="0.63657383"
                           z3="5.73588"
                           zFract="0.25144756"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22479"
                           xFract="0.28702289"
                           y3="1.28841"
                           yFract="0.28726322"
                           z3="7.4911"
                           zFract="0.34463085"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50755"
                           xFract="0.28645153"
                           y3="3.52649"
                           yFract="0.78626436"
                           z3="7.74875"
                           zFract="0.34933968"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80116"
                           xFract="0.78584865"
                           y3="1.28176"
                           yFract="0.28578054"
                           z3="7.75127"
                           zFract="0.34947472"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08944"
                           xFract="0.78561479"
                           y3="3.52641"
                           yFract="0.78624652"
                           z3="7.90544"
                           zFract="0.34927761"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.29905"
                           xFract="0.8058255"
                           y3="1.96858"
                           yFract="0.43891356"
                           z3="11.47974"
                           zFract="0.52268682"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0133"
                           xFract="0.9438708"
                           y3="1.96894"
                           yFract="0.43899383"
                           z3="11.30095"
                           zFract="0.51219537"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3256"
                           xFract="0.94581068"
                           y3="4.23583"
                           yFract="0.94441843"
                           z3="8.91291"
                           zFract="0.39202765"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.96">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
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                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06157"
                           xFract="0.1369324"
                           y3="0.61497"
                           yFract="0.13711339"
                           z3="5.33857"
                           zFract="0.24762115"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35106"
                           xFract="0.13710794"
                           y3="2.85804"
                           yFract="0.6372271"
                           z3="5.49701"
                           zFract="0.24762452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65044"
                           xFract="0.63770498"
                           y3="0.61255"
                           yFract="0.13657383"
                           z3="5.49838"
                           zFract="0.24768995"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93109"
                           xFract="0.63619593"
                           y3="2.8554"
                           yFract="0.63663848"
                           z3="5.7361"
                           zFract="0.25145721"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22496"
                           xFract="0.28705908"
                           y3="1.28838"
                           yFract="0.28725653"
                           z3="7.49141"
                           zFract="0.34464503"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50747"
                           xFract="0.28642607"
                           y3="3.52658"
                           yFract="0.78628442"
                           z3="7.74903"
                           zFract="0.34935297"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80109"
                           xFract="0.78584845"
                           y3="1.28164"
                           yFract="0.28575378"
                           z3="7.75161"
                           zFract="0.34949115"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08957"
                           xFract="0.78562771"
                           y3="3.52652"
                           yFract="0.78627105"
                           z3="7.90557"
                           zFract="0.34928318"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.29857"
                           xFract="0.80579712"
                           y3="1.9680"
                           yFract="0.43878425"
                           z3="11.48266"
                           zFract="0.52282685"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01329"
                           xFract="0.94383888"
                           y3="1.96921"
                           yFract="0.43905403"
                           z3="11.30308"
                           zFract="0.51229537"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32555"
                           xFract="0.94584211"
                           y3="4.23546"
                           yFract="0.94433594"
                           z3="8.91337"
                           zFract="0.3920501"/>
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                  <bondArray>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                  <formula concise="H3Cu16">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06179"
                           xFract="0.13696604"
                           y3="0.61505"
                           yFract="0.13713123"
                           z3="5.33894"
                           zFract="0.24763782"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35109"
                           xFract="0.13712929"
                           y3="2.8579"
                           yFract="0.63719588"
                           z3="5.49709"
                           zFract="0.24762844"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65037"
                           xFract="0.63767035"
                           y3="0.61274"
                           yFract="0.13661619"
                           z3="5.49825"
                           zFract="0.24768371"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93117"
                           xFract="0.63619807"
                           y3="2.85552"
                           yFract="0.63666524"
                           z3="5.73693"
                           zFract="0.25149592"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22501"
                           xFract="0.28708208"
                           y3="1.28826"
                           yFract="0.28722977"
                           z3="7.49228"
                           zFract="0.3446861"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50725"
                           xFract="0.28638464"
                           y3="3.52657"
                           yFract="0.7862822"
                           z3="7.74947"
                           zFract="0.34937436"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80122"
                           xFract="0.78585692"
                           y3="1.28179"
                           yFract="0.28578723"
                           z3="7.75187"
                           zFract="0.34950279"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08971"
                           xFract="0.78566477"
                           y3="3.52643"
                           yFract="0.78625098"
                           z3="7.90581"
                           zFract="0.34929425"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.29836"
                           xFract="0.80586758"
                           y3="1.9670"
                           yFract="0.43856129"
                           z3="11.48748"
                           zFract="0.52305639"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01265"
                           xFract="0.94366295"
                           y3="1.96968"
                           yFract="0.43915882"
                           z3="11.30685"
                           zFract="0.51247419"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32559"
                           xFract="0.94590537"
                           y3="4.23496"
                           yFract="0.94422446"
                           z3="8.91436"
                           zFract="0.39209749"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.98">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06246"
                           xFract="0.13707225"
                           y3="0.61526"
                           yFract="0.13717805"
                           z3="5.34007"
                           zFract="0.24768882"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35117"
                           xFract="0.13719141"
                           y3="2.85748"
                           yFract="0.63710224"
                           z3="5.49733"
                           zFract="0.24764022"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65015"
                           xFract="0.63756562"
                           y3="0.6133"
                           yFract="0.13674105"
                           z3="5.49786"
                           zFract="0.24766502"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9314"
                           xFract="0.63620367"
                           y3="2.85587"
                           yFract="0.63674328"
                           z3="5.73943"
                           zFract="0.25161254"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22519"
                           xFract="0.28715575"
                           y3="1.28791"
                           yFract="0.28715174"
                           z3="7.49491"
                           zFract="0.34481017"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50659"
                           xFract="0.28626038"
                           y3="3.52654"
                           yFract="0.78627551"
                           z3="7.7508"
                           zFract="0.34943903"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80161"
                           xFract="0.78588012"
                           y3="1.28226"
                           yFract="0.28589202"
                           z3="7.75266"
                           zFract="0.34953812"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0901"
                           xFract="0.78577238"
                           y3="3.52614"
                           yFract="0.78618632"
                           z3="7.90653"
                           zFract="0.34932755"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.29772"
                           xFract="0.80607704"
                           y3="1.9640"
                           yFract="0.43789241"
                           z3="11.50196"
                           zFract="0.52374597"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01074"
                           xFract="0.94313599"
                           y3="1.9711"
                           yFract="0.43947542"
                           z3="11.31816"
                           zFract="0.51301059"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32571"
                           xFract="0.94609517"
                           y3="4.23346"
                           yFract="0.94389002"
                           z3="8.91733"
                           zFract="0.39223969"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.99">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06379"
                           xFract="0.13728162"
                           y3="0.61569"
                           yFract="0.13727392"
                           z3="5.34231"
                           zFract="0.24778988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35132"
                           xFract="0.13731481"
                           y3="2.85663"
                           yFract="0.63691272"
                           z3="5.4978"
                           zFract="0.24766337"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64972"
                           xFract="0.63735699"
                           y3="0.61443"
                           yFract="0.13699299"
                           z3="5.49708"
                           zFract="0.24762759"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93186"
                           xFract="0.63621374"
                           y3="2.85658"
                           yFract="0.63690158"
                           z3="5.74444"
                           zFract="0.25184625"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22554"
                           xFract="0.28730005"
                           y3="1.28722"
                           yFract="0.2869979"
                           z3="7.50015"
                           zFract="0.34505738"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50528"
                           xFract="0.28601267"
                           y3="3.52649"
                           yFract="0.78626436"
                           z3="7.75346"
                           zFract="0.34956831"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80239"
                           xFract="0.78592763"
                           y3="1.28319"
                           yFract="0.28609937"
                           z3="7.75423"
                           zFract="0.34960835"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09089"
                           xFract="0.78598952"
                           y3="3.52556"
                           yFract="0.78605701"
                           z3="7.90796"
                           zFract="0.34939366"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.29644"
                           xFract="0.80649595"
                           y3="1.9580"
                           yFract="0.43655465"
                           z3="11.53092"
                           zFract="0.52512514"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.00691"
                           xFract="0.94208012"
                           y3="1.97394"
                           yFract="0.44010863"
                           z3="11.34078"
                           zFract="0.51408342"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32595"
                           xFract="0.94647586"
                           y3="4.23045"
                           yFract="0.94321891"
                           z3="8.92326"
                           zFract="0.39252362"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0633"
                           xFract="0.13720466"
                           y3="0.61553"
                           yFract="0.13723825"
                           z3="5.34148"
                           zFract="0.24775243"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35127"
                           xFract="0.1372696"
                           y3="2.85695"
                           yFract="0.63698407"
                           z3="5.49763"
                           zFract="0.24765496"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64988"
                           xFract="0.63743457"
                           y3="0.61401"
                           yFract="0.13689935"
                           z3="5.49737"
                           zFract="0.24764151"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93169"
                           xFract="0.63620976"
                           y3="2.85632"
                           yFract="0.63684361"
                           z3="5.74259"
                           zFract="0.25175995"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22541"
                           xFract="0.28724715"
                           y3="1.28747"
                           yFract="0.28705364"
                           z3="7.4982"
                           zFract="0.34496539"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50577"
                           xFract="0.28610518"
                           y3="3.52651"
                           yFract="0.78626882"
                           z3="7.75247"
                           zFract="0.34952018"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8021"
                           xFract="0.78591043"
                           y3="1.28284"
                           yFract="0.28602133"
                           z3="7.75365"
                           zFract="0.34958242"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0906"
                           xFract="0.78590902"
                           y3="3.52578"
                           yFract="0.78610606"
                           z3="7.90743"
                           zFract="0.34936914"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.29692"
                           xFract="0.80634219"
                           y3="1.96022"
                           yFract="0.43704962"
                           z3="11.52018"
                           zFract="0.52461366"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.00833"
                           xFract="0.94247126"
                           y3="1.97289"
                           yFract="0.43987452"
                           z3="11.33239"
                           zFract="0.51368549"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32586"
                           xFract="0.94633407"
                           y3="4.23157"
                           yFract="0.94346863"
                           z3="8.92106"
                           zFract="0.39241828"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.101">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06309"
                           xFract="0.13715074"
                           y3="0.61565"
                           yFract="0.137265"
                           z3="5.34216"
                           zFract="0.24778489"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35142"
                           xFract="0.13727861"
                           y3="2.85713"
                           yFract="0.6370242"
                           z3="5.49844"
                           zFract="0.24769242"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64999"
                           xFract="0.63737254"
                           y3="0.61476"
                           yFract="0.13706657"
                           z3="5.4980"
                           zFract="0.24766964"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93155"
                           xFract="0.63627487"
                           y3="2.85549"
                           yFract="0.63665855"
                           z3="5.74324"
                           zFract="0.25179238"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22517"
                           xFract="0.28722852"
                           y3="1.28722"
                           yFract="0.2869979"
                           z3="7.49902"
                           zFract="0.34500517"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50549"
                           xFract="0.28607993"
                           y3="3.52625"
                           yFract="0.78621085"
                           z3="7.75307"
                           zFract="0.34954972"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80251"
                           xFract="0.78601746"
                           y3="1.28259"
                           yFract="0.28596559"
                           z3="7.75387"
                           zFract="0.34959203"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09088"
                           xFract="0.7859887"
                           y3="3.52555"
                           yFract="0.78605478"
                           z3="7.90824"
                           zFract="0.34940691"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.29609"
                           xFract="0.80632833"
                           y3="1.9589"
                           yFract="0.43675532"
                           z3="11.52621"
                           zFract="0.52490257"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0080"
                           xFract="0.94233861"
                           y3="1.97351"
                           yFract="0.44001275"
                           z3="11.3368"
                           zFract="0.51389334"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32599"
                           xFract="0.94632034"
                           y3="4.23192"
                           yFract="0.94354666"
                           z3="8.92183"
                           zFract="0.39245363"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.102">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06294"
                           xFract="0.13711285"
                           y3="0.61573"
                           yFract="0.13728284"
                           z3="5.34263"
                           zFract="0.24780735"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35152"
                           xFract="0.13728461"
                           y3="2.85725"
                           yFract="0.63705096"
                           z3="5.49899"
                           zFract="0.24771786"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65007"
                           xFract="0.63733136"
                           y3="0.61527"
                           yFract="0.13718028"
                           z3="5.49843"
                           zFract="0.24768883"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93146"
                           xFract="0.63632078"
                           y3="2.85492"
                           yFract="0.63653146"
                           z3="5.7437"
                           zFract="0.25181528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22501"
                           xFract="0.28721757"
                           y3="1.28704"
                           yFract="0.28695776"
                           z3="7.49959"
                           zFract="0.3450328"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5053"
                           xFract="0.28606318"
                           y3="3.52607"
                           yFract="0.78617072"
                           z3="7.75348"
                           zFract="0.3495699"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80279"
                           xFract="0.78609159"
                           y3="1.28241"
                           yFract="0.28592546"
                           z3="7.75402"
                           zFract="0.34959859"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09108"
                           xFract="0.78604402"
                           y3="3.5254"
                           yFract="0.78602133"
                           z3="7.90879"
                           zFract="0.34943252"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.29552"
                           xFract="0.80632031"
                           y3="1.95798"
                           yFract="0.43655019"
                           z3="11.53036"
                           zFract="0.52510142"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.00778"
                           xFract="0.94224832"
                           y3="1.97394"
                           yFract="0.44010863"
                           z3="11.33984"
                           zFract="0.51403659"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32607"
                           xFract="0.94630804"
                           y3="4.23217"
                           yFract="0.9436024"
                           z3="8.92236"
                           zFract="0.39247797"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.103">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06282"
                           xFract="0.13708632"
                           y3="0.61576"
                           yFract="0.13728953"
                           z3="5.34294"
                           zFract="0.24782227"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35156"
                           xFract="0.13727902"
                           y3="2.85737"
                           yFract="0.63707771"
                           z3="5.49941"
                           zFract="0.24773735"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6501"
                           xFract="0.63730273"
                           y3="0.61558"
                           yFract="0.13724939"
                           z3="5.49879"
                           zFract="0.2477052"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93141"
                           xFract="0.63635442"
                           y3="2.85453"
                           yFract="0.63644451"
                           z3="5.74389"
                           zFract="0.25182504"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22488"
                           xFract="0.28720799"
                           y3="1.2869"
                           yFract="0.28692655"
                           z3="7.49991"
                           zFract="0.3450485"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50523"
                           xFract="0.28606742"
                           y3="3.52591"
                           yFract="0.78613504"
                           z3="7.75375"
                           zFract="0.34958309"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80298"
                           xFract="0.7861472"
                           y3="1.28224"
                           yFract="0.28588756"
                           z3="7.75414"
                           zFract="0.34960399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09118"
                           xFract="0.78607446"
                           y3="3.5253"
                           yFract="0.78599904"
                           z3="7.9092"
                           zFract="0.34945173"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.29556"
                           xFract="0.80639357"
                           y3="1.95739"
                           yFract="0.43641865"
                           z3="11.53293"
                           zFract="0.52522347"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.00723"
                           xFract="0.942112"
                           y3="1.97421"
                           yFract="0.44016882"
                           z3="11.34189"
                           zFract="0.51413439"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32614"
                           xFract="0.94628714"
                           y3="4.23248"
                           yFract="0.94367152"
                           z3="8.92264"
                           zFract="0.39249045"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.104">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06245"
                           xFract="0.1370059"
                           y3="0.61584"
                           yFract="0.13730736"
                           z3="5.34385"
                           zFract="0.24786611"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35166"
                           xFract="0.13725726"
                           y3="2.85774"
                           yFract="0.63716021"
                           z3="5.50062"
                           zFract="0.2477935"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65022"
                           xFract="0.63722487"
                           y3="0.61649"
                           yFract="0.13745229"
                           z3="5.49985"
                           zFract="0.24775331"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93126"
                           xFract="0.63645426"
                           y3="2.85337"
                           yFract="0.63618588"
                           z3="5.74446"
                           zFract="0.25185428"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22448"
                           xFract="0.28717841"
                           y3="1.28647"
                           yFract="0.28683068"
                           z3="7.50083"
                           zFract="0.34509375"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50501"
                           xFract="0.28607487"
                           y3="3.52546"
                           yFract="0.78603471"
                           z3="7.75456"
                           zFract="0.34962267"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80352"
                           xFract="0.78630713"
                           y3="1.28174"
                           yFract="0.28577608"
                           z3="7.75449"
                           zFract="0.34961977"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09147"
                           xFract="0.78616385"
                           y3="3.5250"
                           yFract="0.78593215"
                           z3="7.91038"
                           zFract="0.34950703"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.29568"
                           xFract="0.80661113"
                           y3="1.95564"
                           yFract="0.43602847"
                           z3="11.54047"
                           zFract="0.52558155"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0056"
                           xFract="0.94170802"
                           y3="1.97501"
                           yFract="0.44034719"
                           z3="11.34792"
                           zFract="0.51442206"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32633"
                           xFract="0.94622281"
                           y3="4.23339"
                           yFract="0.94387441"
                           z3="8.92345"
                           zFract="0.39252657"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.105">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06242"
                           xFract="0.13700899"
                           y3="0.61576"
                           yFract="0.13728953"
                           z3="5.34399"
                           zFract="0.24787293"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.13723122"
                           y3="2.85787"
                           yFract="0.63718919"
                           z3="5.50086"
                           zFract="0.24780477"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65015"
                           xFract="0.63721022"
                           y3="0.6165"
                           yFract="0.13745452"
                           z3="5.50011"
                           zFract="0.24776576"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93128"
                           xFract="0.63646812"
                           y3="2.85328"
                           yFract="0.63616581"
                           z3="5.74443"
                           zFract="0.25185296"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22442"
                           xFract="0.28718236"
                           y3="1.28633"
                           yFract="0.28679946"
                           z3="7.50095"
                           zFract="0.34509982"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50511"
                           xFract="0.28611197"
                           y3="3.5253"
                           yFract="0.78599904"
                           z3="7.75476"
                           zFract="0.34963208"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80359"
                           xFract="0.78633732"
                           y3="1.28159"
                           yFract="0.28574263"
                           z3="7.75466"
                           zFract="0.34962783"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09144"
                           xFract="0.78616471"
                           y3="3.52494"
                           yFract="0.78591877"
                           z3="7.91067"
                           zFract="0.34952089"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.29552"
                           xFract="0.80662573"
                           y3="1.95523"
                           yFract="0.43593705"
                           z3="11.54216"
                           zFract="0.52566238"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.00543"
                           xFract="0.94165405"
                           y3="1.9752"
                           yFract="0.44038955"
                           z3="11.34916"
                           zFract="0.5144807"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32638"
                           xFract="0.94618916"
                           y3="4.23378"
                           yFract="0.94396137"
                           z3="8.92354"
                           zFract="0.39253002"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.106">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06233"
                           xFract="0.13701602"
                           y3="0.61554"
                           yFract="0.13724048"
                           z3="5.34439"
                           zFract="0.24789241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35143"
                           xFract="0.13715504"
                           y3="2.85826"
                           yFract="0.63727615"
                           z3="5.50159"
                           zFract="0.24783903"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64995"
                           xFract="0.63716822"
                           y3="0.61653"
                           yFract="0.13746121"
                           z3="5.50088"
                           zFract="0.24780259"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93135"
                           xFract="0.63650942"
                           y3="2.85303"
                           yFract="0.63611007"
                           z3="5.74433"
                           zFract="0.25184846"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22422"
                           xFract="0.28719034"
                           y3="1.28591"
                           yFract="0.28670582"
                           z3="7.50129"
                           zFract="0.34511713"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50538"
                           xFract="0.2862197"
                           y3="3.5248"
                           yFract="0.78588756"
                           z3="7.75536"
                           zFract="0.34966043"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80379"
                           xFract="0.78642374"
                           y3="1.28116"
                           yFract="0.28564676"
                           z3="7.75515"
                           zFract="0.34965107"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09137"
                           xFract="0.78617006"
                           y3="3.52477"
                           yFract="0.78588087"
                           z3="7.91154"
                           zFract="0.34956239"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.29505"
                           xFract="0.80667036"
                           y3="1.95401"
                           yFract="0.43566504"
                           z3="11.54723"
                           zFract="0.52590482"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.00491"
                           xFract="0.94149022"
                           y3="1.97577"
                           yFract="0.44051664"
                           z3="11.35288"
                           zFract="0.51465665"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32653"
                           xFract="0.94609044"
                           y3="4.23493"
                           yFract="0.94421777"
                           z3="8.92382"
                           zFract="0.39254087"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.107">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
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                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06214"
                           xFract="0.13702816"
                           y3="0.6151"
                           yFract="0.13714237"
                           z3="5.34518"
                           zFract="0.24793094"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35107"
                           xFract="0.13699882"
                           y3="2.85904"
                           yFract="0.63745006"
                           z3="5.50304"
                           zFract="0.24790713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64954"
                           xFract="0.63708119"
                           y3="0.6166"
                           yFract="0.13747681"
                           z3="5.50243"
                           zFract="0.24787674"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93147"
                           xFract="0.63659037"
                           y3="2.85251"
                           yFract="0.63599413"
                           z3="5.74414"
                           zFract="0.25184003"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22384"
                           xFract="0.28721128"
                           y3="1.28506"
                           yFract="0.2865163"
                           z3="7.50197"
                           zFract="0.3451517"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50594"
                           xFract="0.28643792"
                           y3="3.52381"
                           yFract="0.78566683"
                           z3="7.75656"
                           zFract="0.34971704"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80418"
                           xFract="0.78659577"
                           y3="1.28029"
                           yFract="0.28545279"
                           z3="7.75613"
                           zFract="0.34969761"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09122"
                           xFract="0.78617993"
                           y3="3.52442"
                           yFract="0.78580283"
                           z3="7.91327"
                           zFract="0.34964498"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.29411"
                           xFract="0.80675962"
                           y3="1.95157"
                           yFract="0.43512102"
                           z3="11.55737"
                           zFract="0.52638971"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.00387"
                           xFract="0.94116366"
                           y3="1.9769"
                           yFract="0.44076859"
                           z3="11.36032"
                           zFract="0.51500855"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32683"
                           xFract="0.94589188"
                           y3="4.23724"
                           yFract="0.94473281"
                           z3="8.92438"
                           zFract="0.39256255"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.108">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06221"
                           xFract="0.13702281"
                           y3="0.61527"
                           yFract="0.13718028"
                           z3="5.34488"
                           zFract="0.24791631"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3512"
                           xFract="0.13705616"
                           y3="2.85875"
                           yFract="0.6373854"
                           z3="5.50249"
                           zFract="0.24788131"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6497"
                           xFract="0.63711545"
                           y3="0.61657"
                           yFract="0.13747012"
                           z3="5.50185"
                           zFract="0.24784898"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93143"
                           xFract="0.63656042"
                           y3="2.85271"
                           yFract="0.63603872"
                           z3="5.74421"
                           zFract="0.25184311"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22398"
                           xFract="0.28720281"
                           y3="1.28538"
                           yFract="0.28658765"
                           z3="7.50172"
                           zFract="0.34513898"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50573"
                           xFract="0.28635622"
                           y3="3.52418"
                           yFract="0.78574932"
                           z3="7.75611"
                           zFract="0.34969581"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80403"
                           xFract="0.78653012"
                           y3="1.28062"
                           yFract="0.28552636"
                           z3="7.75576"
                           zFract="0.34968004"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09128"
                           xFract="0.78617709"
                           y3="3.52455"
                           yFract="0.78583182"
                           z3="7.91261"
                           zFract="0.34961347"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.29446"
                           xFract="0.80672511"
                           y3="1.95249"
                           yFract="0.43532615"
                           z3="11.55355"
                           zFract="0.52620705"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.00427"
                           xFract="0.94128874"
                           y3="1.97647"
                           yFract="0.44067271"
                           z3="11.35751"
                           zFract="0.51487563"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32671"
                           xFract="0.94596531"
                           y3="4.23637"
                           yFract="0.94453883"
                           z3="8.92417"
                           zFract="0.39255445"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.109">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06229"
                           xFract="0.13707048"
                           y3="0.61498"
                           yFract="0.13711562"
                           z3="5.34489"
                           zFract="0.24791704"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35095"
                           xFract="0.13698561"
                           y3="2.85895"
                           yFract="0.63742999"
                           z3="5.5028"
                           zFract="0.24789631"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64938"
                           xFract="0.63708912"
                           y3="0.61625"
                           yFract="0.13739878"
                           z3="5.5022"
                           zFract="0.24786694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93157"
                           xFract="0.6365675"
                           y3="2.85289"
                           yFract="0.63607886"
                           z3="5.7440"
                           zFract="0.2518325"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22394"
                           xFract="0.28722839"
                           y3="1.28508"
                           yFract="0.28652076"
                           z3="7.50184"
                           zFract="0.34514525"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5061"
                           xFract="0.28647884"
                           y3="3.52372"
                           yFract="0.78564676"
                           z3="7.75658"
                           zFract="0.34971768"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80403"
                           xFract="0.78654011"
                           y3="1.28053"
                           yFract="0.2855063"
                           z3="7.75618"
                           zFract="0.3497"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09111"
                           xFract="0.78616089"
                           y3="3.5244"
                           yFract="0.78579837"
                           z3="7.91325"
                           zFract="0.34964439"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.29467"
                           xFract="0.80686567"
                           y3="1.95159"
                           yFract="0.43512548"
                           z3="11.55701"
                           zFract="0.52637108"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.00331"
                           xFract="0.94105761"
                           y3="1.97688"
                           yFract="0.44076413"
                           z3="11.36027"
                           zFract="0.51500785"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32686"
                           xFract="0.94589435"
                           y3="4.23727"
                           yFract="0.94473949"
                           z3="8.92429"
                           zFract="0.39255817"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.110">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0623"
                           xFract="0.13707797"
                           y3="0.61493"
                           yFract="0.13710447"
                           z3="5.34489"
                           zFract="0.24791709"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3509"
                           xFract="0.13697261"
                           y3="2.85898"
                           yFract="0.63743668"
                           z3="5.50286"
                           zFract="0.24789923"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64932"
                           xFract="0.6370853"
                           y3="0.61618"
                           yFract="0.13738317"
                           z3="5.50227"
                           zFract="0.24787053"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9316"
                           xFract="0.63656886"
                           y3="2.85293"
                           yFract="0.63608777"
                           z3="5.74396"
                           zFract="0.25183046"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22393"
                           xFract="0.28723201"
                           y3="1.28503"
                           yFract="0.28650961"
                           z3="7.50186"
                           zFract="0.34514631"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50617"
                           xFract="0.28650126"
                           y3="3.52364"
                           yFract="0.78562892"
                           z3="7.75667"
                           zFract="0.34972185"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80402"
                           xFract="0.7865404"
                           y3="1.28051"
                           yFract="0.28550184"
                           z3="7.75626"
                           zFract="0.34970383"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09107"
                           xFract="0.78615537"
                           y3="3.52438"
                           yFract="0.78579391"
                           z3="7.91336"
                           zFract="0.34964972"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.29471"
                           xFract="0.80689117"
                           y3="1.95143"
                           yFract="0.43508981"
                           z3="11.55765"
                           zFract="0.52640141"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.00314"
                           xFract="0.94101697"
                           y3="1.97695"
                           yFract="0.44077973"
                           z3="11.36078"
                           zFract="0.51503227"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32689"
                           xFract="0.94588127"
                           y3="4.23744"
                           yFract="0.9447774"
                           z3="8.92431"
                           zFract="0.39255874"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.111">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06243"
                           xFract="0.13713531"
                           y3="0.61464"
                           yFract="0.13703981"
                           z3="5.34465"
                           zFract="0.24790589"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35064"
                           xFract="0.13692457"
                           y3="2.85896"
                           yFract="0.63743222"
                           z3="5.50288"
                           zFract="0.24790096"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64896"
                           xFract="0.63707012"
                           y3="0.61569"
                           yFract="0.13727392"
                           z3="5.50229"
                           zFract="0.24787333"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93176"
                           xFract="0.63655536"
                           y3="2.85333"
                           yFract="0.63617696"
                           z3="5.74374"
                           zFract="0.25181896"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22398"
                           xFract="0.28726056"
                           y3="1.28486"
                           yFract="0.28647171"
                           z3="7.50182"
                           zFract="0.34514456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50651"
                           xFract="0.28661031"
                           y3="3.52325"
                           yFract="0.78554197"
                           z3="7.75706"
                           zFract="0.34973991"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80392"
                           xFract="0.78649997"
                           y3="1.2807"
                           yFract="0.2855442"
                           z3="7.75656"
                           zFract="0.34971795"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09091"
                           xFract="0.7861411"
                           y3="3.52423"
                           yFract="0.78576047"
                           z3="7.91384"
                           zFract="0.34967307"/>
                     <atom elementType="H"
                           id="a17"
                           x3="5.29436"
                           xFract="0.80690458"
                           y3="1.9507"
                           yFract="0.43492705"
                           z3="11.56034"
                           zFract="0.52653047"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0029"
                           xFract="0.94093281"
                           y3="1.97729"
                           yFract="0.44085554"
                           z3="11.36263"
                           zFract="0.51511962"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32705"
                           xFract="0.94584001"
                           y3="4.23809"
                           yFract="0.94492232"
                           z3="8.92432"
                           zFract="0.39255766"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16">
                     <atomArray count="3 16" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1016.7360000000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="19">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="19">0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="19">0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-32.78445450</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-32.77207462</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-32.78032787</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5384</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2440725E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.33686918"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.33686744"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.83686841"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.8368686"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.48686589"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.48686608"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.98686705"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.98686724"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06243"
                        xFract="0.13713531"
                        y3="0.61464"
                        yFract="0.13703981"
                        z3="5.34465"
                        zFract="0.24790589"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35064"
                        xFract="0.13692457"
                        y3="2.85896"
                        yFract="0.63743222"
                        z3="5.50288"
                        zFract="0.24790096"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64896"
                        xFract="0.63707012"
                        y3="0.61569"
                        yFract="0.13727392"
                        z3="5.50229"
                        zFract="0.24787333"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93176"
                        xFract="0.63655536"
                        y3="2.85333"
                        yFract="0.63617696"
                        z3="5.74374"
                        zFract="0.25181896"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22398"
                        xFract="0.28726056"
                        y3="1.28486"
                        yFract="0.28647171"
                        z3="7.50182"
                        zFract="0.34514456"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50651"
                        xFract="0.28661031"
                        y3="3.52325"
                        yFract="0.78554197"
                        z3="7.75706"
                        zFract="0.34973991"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80392"
                        xFract="0.78649997"
                        y3="1.2807"
                        yFract="0.2855442"
                        z3="7.75656"
                        zFract="0.34971795"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09091"
                        xFract="0.7861411"
                        y3="3.52423"
                        yFract="0.78576047"
                        z3="7.91384"
                        zFract="0.34967307"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.29436"
                        xFract="0.80690458"
                        y3="1.9507"
                        yFract="0.43492705"
                        z3="11.56034"
                        zFract="0.52653047"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.0029"
                        xFract="0.94093281"
                        y3="1.97729"
                        yFract="0.44085554"
                        z3="11.36263"
                        zFract="0.51511962"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.32705"
                        xFract="0.94584001"
                        y3="4.23809"
                        yFract="0.94492232"
                        z3="8.92432"
                        zFract="0.39255766"/>
               </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 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="H3Cu16">
                  <atomArray count="3 16" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
