<?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">2025-08-29T13:52:08.000</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="1.05788091"
                        xFract="0.13636116"
                        y3="0.6136917"
                        yFract="0.13682838"
                        z3="5.3688789"
                        zFract="0.24906298"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35374728"
                        xFract="0.13628492"
                        y3="2.87012831"
                        yFract="0.6399223"
                        z3="5.52758369"
                        zFract="0.24903811"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65950603"
                        xFract="0.63933239"
                        y3="0.61367838"
                        yFract="0.13682541"
                        z3="5.52774365"
                        zFract="0.24904639"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94192395"
                        xFract="0.63759068"
                        y3="2.86170072"
                        yFract="0.63804329"
                        z3="5.66159078"
                        zFract="0.24790235"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23716017"
                        xFract="0.28846933"
                        y3="1.29691936"
                        yFract="0.28916046"
                        z3="7.48396366"
                        zFract="0.34424447"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50810975"
                        xFract="0.28463617"
                        y3="3.54380979"
                        yFract="0.79012597"
                        z3="7.71520437"
                        zFract="0.34772748"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81875534"
                        xFract="0.7894486"
                        y3="1.27997489"
                        yFract="0.28538253"
                        z3="7.71534477"
                        zFract="0.34773307"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.11840227"
                        xFract="0.78928167"
                        y3="3.54380898"
                        yFract="0.79012579"
                        z3="7.87568061"
                        zFract="0.34776184"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="4.69095665"
                        xFract="0.6053798"
                        y3="2.71486058"
                        yFract="0.60530389"
                        z3="9.84241123"
                        zFract="0.44599573"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.51840227"
                        xFract="0.97109258"
                        y3="4.34380898"
                        yFract="0.96849337"
                        z3="8.97568073"
                        zFract="0.39425059"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.81840224"
                        xFract="0.4491041"
                        y3="4.34380898"
                        yFract="0.96849337"
                        z3="8.97568067"
                        zFract="0.40204147"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.31840228"
                        xFract="0.41455363"
                        y3="2.04380899"
                        yFract="0.45568658"
                        z3="8.97568065"
                        zFract="0.41021099"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
               </bondArray>
               <formula concise="H3BrCu16">
                  <atomArray count="3 1 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1096.6400000000003</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="1.0578809"
                        xFract="0.13636116"
                        y3="0.61369169"
                        yFract="0.13682838"
                        z3="5.36887896"
                        zFract="0.24906298"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35374731"
                        xFract="0.13628493"
                        y3="2.8701283"
                        yFract="0.6399223"
                        z3="5.52758365"
                        zFract="0.24903811"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65950605"
                        xFract="0.63933239"
                        y3="0.61367838"
                        yFract="0.13682541"
                        z3="5.52774361"
                        zFract="0.24904639"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94192396"
                        xFract="0.63759068"
                        y3="2.86170074"
                        yFract="0.63804329"
                        z3="5.66159072"
                        zFract="0.24790235"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23716014"
                        xFract="0.28846933"
                        y3="1.29691936"
                        yFract="0.28916046"
                        z3="7.48396359"
                        zFract="0.34424447"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50810976"
                        xFract="0.28463617"
                        y3="3.5438098"
                        yFract="0.79012597"
                        z3="7.71520443"
                        zFract="0.34772748"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81875531"
                        xFract="0.7894486"
                        y3="1.27997488"
                        yFract="0.28538253"
                        z3="7.71534479"
                        zFract="0.34773307"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.11840226"
                        xFract="0.78928167"
                        y3="3.54380901"
                        yFract="0.7901258"
                        z3="7.87568071"
                        zFract="0.34776185"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="4.69095669"
                        xFract="0.6053798"
                        y3="2.7148606"
                        yFract="0.60530389"
                        z3="9.84241124"
                        zFract="0.44599573"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.51840226"
                        xFract="0.97109258"
                        y3="4.34380901"
                        yFract="0.96849337"
                        z3="8.9756807"
                        zFract="0.39425059"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.81840226"
                        xFract="0.4491041"
                        y3="4.34380901"
                        yFract="0.96849337"
                        z3="8.97568072"
                        zFract="0.40204147"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.31840226"
                        xFract="0.41455363"
                        y3="2.043809"
                        yFract="0.45568658"
                        z3="8.97568071"
                        zFract="0.41021099"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
               </bondArray>
               <formula concise="H3BrCu16">
                  <atomArray count="3 1 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1096.6400000000003</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">186.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Br H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 79.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 1 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>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3500">-15.8481 -10.5879 -9.6166 -8.0080 -7.6502 -7.6487 -6.5940 -6.3040 -6.1162 -6.1149 -6.0660 -6.0647 -6.0562 -6.0265 -5.7300 -5.7294 -5.6991 -5.6403 -5.6390 -5.6204 -5.4667 -5.4655 -5.3993 -5.0336 -5.0040 -5.0030 -4.9038 -4.7428 -4.7421 -4.6934 -4.6015 -4.5979 -4.5608 -4.5419 -4.5412 -4.4812 -4.4787 -4.4651 -4.4302 -4.4299 -4.4078 -4.4024 -4.3989 -4.3971 -4.3365 -4.3343 -4.2453 -4.1756 -4.1751 -4.1491 -4.1483 -4.1160 -3.9516 -3.9017 -3.8999 -3.8094 -3.8086 -3.7109 -3.7054 -3.6588 -3.6444 -3.6440 -3.5708 -3.5389 -3.5382 -3.4808 -3.4783 -3.4555 -3.4501 -3.4496 -3.4201 -3.2867 -3.2690 -3.2689 -3.2184 -3.2166 -3.1979 -3.1736 -3.1725 -3.1345 -3.1177 -3.1172 -3.0804 -3.0793 -2.9542 -2.9512 -2.9511 -2.8146 -2.7422 -2.7385 -1.9616 -1.4779 -1.3573 -1.3505 -0.5967 -0.4976 -0.4910 0.0288 0.0514 0.0583 0.3561 1.6580 1.6641 2.4502 2.6819 3.0118 3.0203 3.0432 3.3433 4.1482 4.2510 4.2610 4.5676 4.7643 5.3558 5.3623 5.5398 6.3777 6.3940 6.3953 6.9857 7.3518 7.5765 7.5833 8.0950 8.0994 8.2556 9.3073 9.3750 9.3853 9.4709 9.6676 9.6780 9.9872 10.1150 10.1350 10.1567 10.4679 10.7959 10.8669 -15.8410 -10.4527 -9.4729 -7.8804 -7.7194 -7.6416 -6.4912 -6.3117 -6.2016 -6.0811 -6.0688 -6.0304 -6.0157 -5.9817 -5.7304 -5.6913 -5.6605 -5.6102 -5.5916 -5.5837 -5.4313 -5.4170 -5.3583 -5.0426 -5.0189 -5.0170 -4.9640 -4.8273 -4.7178 -4.7157 -4.6500 -4.6410 -4.5894 -4.5635 -4.5266 -4.5119 -4.5039 -4.4916 -4.4671 -4.4401 -4.4346 -4.4177 -4.4011 -4.3891 -4.3711 -4.3430 -4.3153 -4.2200 -4.1555 -4.1508 -4.1282 -4.1058 -4.0949 -3.9660 -3.9614 -3.8842 -3.8569 -3.7902 -3.7652 -3.7129 -3.7064 -3.6636 -3.6612 -3.5943 -3.5921 -3.5494 -3.5283 -3.4670 -3.4194 -3.3776 -3.3683 -3.3361 -3.3272 -3.3014 -3.2912 -3.2879 -3.2306 -3.2146 -3.2025 -3.1961 -3.1806 -3.1668 -3.1528 -3.0819 -3.0606 -3.0246 -3.0118 -2.8878 -2.6675 -2.5710 -2.2915 -1.6486 -1.5129 -1.4558 -1.2449 -0.6386 -0.4895 0.2679 0.6139 0.6422 1.0357 1.8177 2.0276 2.6336 2.8661 3.1906 3.2121 3.3637 3.5655 4.1927 4.3564 4.4862 4.7389 4.9051 5.6188 5.7211 5.8242 6.2337 6.3606 6.5228 6.9559 7.4254 7.5785 7.7578 7.9489 8.5217 8.5487 8.7751 8.8892 9.0038 9.3090 9.5705 9.6251 9.7095 10.0804 10.1714 10.3126 10.4432 10.6178 10.6400 -15.8410 -10.4527 -9.4729 -7.8805 -7.7208 -7.6402 -6.4911 -6.3110 -6.2004 -6.0821 -6.0700 -6.0315 -6.0147 -5.9815 -5.7316 -5.6907 -5.6602 -5.6087 -5.5924 -5.5839 -5.4321 -5.4161 -5.3579 -5.0420 -5.0196 -5.0172 -4.9639 -4.8275 -4.7175 -4.7169 -4.6501 -4.6403 -4.5878 -4.5646 -4.5272 -4.5125 -4.5027 -4.4922 -4.4672 -4.4411 -4.4341 -4.4170 -4.4011 -4.3885 -4.3709 -4.3431 -4.3144 -4.2203 -4.1554 -4.1511 -4.1276 -4.1061 -4.0955 -3.9657 -3.9621 -3.8854 -3.8562 -3.7904 -3.7667 -3.7103 -3.7055 -3.6659 -3.6610 -3.5938 -3.5919 -3.5477 -3.5287 -3.4668 -3.4199 -3.3779 -3.3692 -3.3359 -3.3269 -3.3011 -3.2910 -3.2882 -3.2314 -3.2154 -3.2030 -3.1962 -3.1808 -3.1665 -3.1533 -3.0816 -3.0604 -3.0258 -3.0119 -2.8884 -2.6660 -2.5683 -2.2895 -1.6486 -1.5152 -1.4581 -1.2447 -0.6362 -0.4902 0.2664 0.6149 0.6441 1.0346 1.8195 2.0277 2.6323 2.8652 3.1865 3.2127 3.3678 3.5650 4.1920 4.3530 4.4903 4.7386 4.9049 5.6196 5.7173 5.8267 6.2367 6.3585 6.5225 6.9559 7.4237 7.5781 7.7602 7.9497 8.5177 8.5504 8.7748 8.8907 9.0038 9.3104 9.5711 9.6252 9.7086 10.0803 10.1722 10.3126 10.4403 10.6170 10.6395 -15.8251 -10.0637 -9.0538 -8.0136 -7.6219 -7.5103 -6.7732 -6.2997 -6.1585 -6.0636 -5.9968 -5.9374 -5.8752 -5.8541 -5.6899 -5.5992 -5.5619 -5.5300 -5.4787 -5.4659 -5.3537 -5.3065 -5.2435 -5.1651 -5.0586 -5.0517 -5.0078 -4.9131 -4.8516 -4.8372 -4.7713 -4.6892 -4.6561 -4.6505 -4.6281 -4.5826 -4.5699 -4.5535 -4.5300 -4.5206 -4.4625 -4.4345 -4.4178 -4.3761 -4.3748 -4.3038 -4.2962 -4.2652 -4.2599 -4.2300 -4.2234 -4.1337 -4.1333 -4.0837 -4.0548 -4.0284 -3.9244 -3.9222 -3.8500 -3.8314 -3.7678 -3.7592 -3.7371 -3.7231 -3.7090 -3.7067 -3.6612 -3.6384 -3.6285 -3.5598 -3.4820 -3.4708 -3.4603 -3.4457 -3.4127 -3.3912 -3.3810 -3.3591 -3.2822 -3.2672 -3.2585 -3.2398 -3.2108 -3.1523 -3.1266 -3.1128 -3.0408 -2.9972 -2.8033 -2.4245 -2.2649 -2.0366 -1.5938 -1.5166 -0.9598 -0.5858 -0.3658 -0.0767 0.8937 1.4160 1.8237 2.4154 2.5660 3.0875 3.4103 3.6563 3.6984 3.9388 4.4019 4.7937 4.9028 5.0387 5.2202 5.4361 5.8336 5.9868 6.3944 6.5769 6.8309 6.8644 6.9497 7.4008 7.6356 7.8472 7.8607 8.1863 8.2093 8.3590 8.4099 8.6486 8.8985 8.9605 9.2372 9.3493 9.4461 9.8115 9.9240 10.0038 10.1225 10.2890 -15.8251 -10.0636 -9.0538 -8.0156 -7.6201 -7.5103 -6.7724 -6.2997 -6.1588 -6.0637 -5.9974 -5.9383 -5.8743 -5.8540 -5.6909 -5.5985 -5.5614 -5.5289 -5.4780 -5.4661 -5.3539 -5.3058 -5.2431 -5.1648 -5.0595 -5.0514 -5.0084 -4.9135 -4.8529 -4.8373 -4.7718 -4.6870 -4.6573 -4.6526 -4.6272 -4.5817 -4.5699 -4.5535 -4.5296 -4.5193 -4.4631 -4.4358 -4.4171 -4.3761 -4.3738 -4.3041 -4.2958 -4.2656 -4.2602 -4.2297 -4.2235 -4.1372 -4.1326 -4.0830 -4.0538 -4.0287 -3.9252 -3.9229 -3.8505 -3.8312 -3.7682 -3.7587 -3.7369 -3.7226 -3.7077 -3.7057 -3.6611 -3.6394 -3.6285 -3.5600 -3.4832 -3.4702 -3.4607 -3.4462 -3.4123 -3.3910 -3.3810 -3.3593 -3.2816 -3.2678 -3.2584 -3.2399 -3.2115 -3.1524 -3.1258 -3.1120 -3.0423 -2.9991 -2.8030 -2.4235 -2.2635 -2.0344 -1.5944 -1.5170 -0.9589 -0.5853 -0.3671 -0.0771 0.8921 1.4162 1.8256 2.4171 2.5696 3.0863 3.4093 3.6553 3.6958 3.9384 4.4014 4.7927 4.9002 5.0384 5.2205 5.4388 5.8321 5.9875 6.3952 6.5769 6.8318 6.8640 6.9522 7.3996 7.6325 7.8481 7.8619 8.1863 8.2112 8.3577 8.4092 8.6484 8.8988 8.9602 9.2380 9.3496 9.4464 9.8109 9.9243 10.0045 10.1203 10.2895 -15.8123 -9.5080 -8.6101 -8.3363 -7.6053 -7.5563 -6.9994 -6.5209 -6.0313 -5.9226 -5.8802 -5.7635 -5.7066 -5.6997 -5.5974 -5.5221 -5.5028 -5.4684 -5.3579 -5.3558 -5.3029 -5.2480 -5.2447 -5.1642 -5.0931 -5.0351 -5.0302 -4.9732 -4.9563 -4.9487 -4.8756 -4.8331 -4.8000 -4.7368 -4.7294 -4.6771 -4.6687 -4.6558 -4.6190 -4.5715 -4.5687 -4.4605 -4.4265 -4.4156 -4.3790 -4.2947 -4.2530 -4.2287 -4.2252 -4.2072 -4.1856 -4.1782 -4.1774 -4.1110 -4.0708 -4.0665 -4.0522 -4.0310 -4.0255 -4.0060 -3.9790 -3.9461 -3.8933 -3.8519 -3.8122 -3.7759 -3.7724 -3.7615 -3.7479 -3.6518 -3.6372 -3.6242 -3.6159 -3.5841 -3.4986 -3.4675 -3.4536 -3.4396 -3.4067 -3.3532 -3.2525 -3.2521 -3.2078 -3.1986 -3.1359 -3.1234 -3.1027 -3.0497 -2.6501 -2.5189 -2.0936 -1.8595 -1.5749 -1.4880 -1.0429 -0.5510 -0.2815 0.1445 0.9047 1.6090 1.6962 2.7545 3.5518 3.7145 4.1116 4.3528 4.5386 4.5602 4.7872 5.1010 5.5410 5.5784 5.7429 5.8880 5.9090 6.1618 6.3040 6.4400 6.8133 7.0475 7.0524 7.1369 7.2939 7.7025 7.7771 7.9761 8.1755 8.2453 8.3931 8.5582 8.5895 8.7440 8.9452 9.2325 9.3759 9.4793 9.5339 9.6324 9.8702 10.1942 -15.8123 -9.5075 -8.6119 -8.3369 -7.6030 -7.5561 -6.9994 -6.5213 -6.0305 -5.9224 -5.8809 -5.7629 -5.7063 -5.6988 -5.5974 -5.5213 -5.5029 -5.4682 -5.3574 -5.3556 -5.3019 -5.2488 -5.2441 -5.1640 -5.0944 -5.0349 -5.0306 -4.9732 -4.9577 -4.9501 -4.8756 -4.8333 -4.7993 -4.7362 -4.7324 -4.6765 -4.6688 -4.6550 -4.6175 -4.5719 -4.5687 -4.4631 -4.4269 -4.4146 -4.3793 -4.2944 -4.2547 -4.2282 -4.2259 -4.2067 -4.1858 -4.1781 -4.1763 -4.1102 -4.0718 -4.0646 -4.0526 -4.0308 -4.0262 -4.0064 -3.9799 -3.9459 -3.8928 -3.8529 -3.8119 -3.7764 -3.7720 -3.7617 -3.7476 -3.6515 -3.6367 -3.6246 -3.6162 -3.5844 -3.4980 -3.4666 -3.4534 -3.4400 -3.4064 -3.3548 -3.2534 -3.2532 -3.2085 -3.1990 -3.1355 -3.1225 -3.1022 -3.0513 -2.6487 -2.5171 -2.0930 -1.8588 -1.5748 -1.4879 -1.0419 -0.5510 -0.2828 0.1455 0.9031 1.6106 1.6955 2.7559 3.5534 3.7157 4.1123 4.3519 4.5371 4.5603 4.7851 5.1009 5.5399 5.5773 5.7421 5.8858 5.9086 6.1620 6.3049 6.4383 6.8144 7.0461 7.0524 7.1372 7.2940 7.7021 7.7775 7.9779 8.1746 8.2461 8.3945 8.5572 8.5891 8.7421 8.9454 9.2360 9.3780 9.4780 9.5365 9.6294 9.8712 10.1946 -15.8410 -10.4527 -9.4729 -7.8805 -7.7198 -7.6411 -6.4911 -6.3103 -6.2013 -6.0820 -6.0706 -6.0312 -6.0147 -5.9813 -5.7308 -5.6910 -5.6601 -5.6084 -5.5924 -5.5839 -5.4320 -5.4163 -5.3579 -5.0421 -5.0190 -5.0177 -4.9642 -4.8274 -4.7179 -4.7158 -4.6521 -4.6387 -4.5877 -4.5659 -4.5272 -4.5127 -4.5023 -4.4926 -4.4664 -4.4416 -4.4339 -4.4173 -4.4014 -4.3886 -4.3708 -4.3431 -4.3149 -4.2203 -4.1552 -4.1509 -4.1276 -4.1062 -4.0952 -3.9655 -3.9617 -3.8840 -3.8579 -3.7908 -3.7665 -3.7089 -3.7055 -3.6663 -3.6611 -3.5950 -3.5918 -3.5483 -3.5286 -3.4682 -3.4199 -3.3777 -3.3690 -3.3354 -3.3266 -3.3010 -3.2912 -3.2881 -3.2319 -3.2161 -3.2022 -3.1961 -3.1804 -3.1663 -3.1518 -3.0816 -3.0602 -3.0258 -3.0118 -2.8882 -2.6661 -2.5691 -2.2911 -1.6490 -1.5148 -1.4576 -1.2473 -0.6346 -0.4874 0.2670 0.6190 0.6454 1.0309 1.8147 2.0286 2.6337 2.8630 3.1835 3.2159 3.3674 3.5673 4.1895 4.3492 4.5046 4.7063 4.9351 5.6084 5.7246 5.8267 6.2335 6.3494 6.5241 6.9646 7.4231 7.5830 7.7617 7.9606 8.5076 8.5455 8.7668 8.8398 8.9926 9.3864 9.5447 9.6529 9.7549 10.1007 10.2335 10.2943 10.4259 10.5439 10.6325 -15.8295 -10.1899 -9.1908 -7.8733 -7.6836 -7.6039 -6.4419 -6.3760 -6.2870 -6.1516 -6.0562 -5.9869 -5.8805 -5.8415 -5.7067 -5.6525 -5.5750 -5.5321 -5.5256 -5.4924 -5.3721 -5.3426 -5.2669 -5.1166 -5.0578 -5.0403 -5.0102 -4.8935 -4.8116 -4.7982 -4.7363 -4.6885 -4.6142 -4.6061 -4.5876 -4.5696 -4.5587 -4.5278 -4.4981 -4.4845 -4.4678 -4.4504 -4.4108 -4.3973 -4.3573 -4.3054 -4.2914 -4.2697 -4.2344 -4.2217 -4.2161 -4.1228 -4.0971 -4.0465 -4.0451 -4.0211 -3.9385 -3.8793 -3.8302 -3.7921 -3.7401 -3.7228 -3.6959 -3.6558 -3.6479 -3.6275 -3.6095 -3.5864 -3.5708 -3.5526 -3.4634 -3.4451 -3.3990 -3.3871 -3.3650 -3.3506 -3.3384 -3.3323 -3.3175 -3.2456 -3.2418 -3.1979 -3.1608 -3.1501 -3.1412 -3.1178 -2.9418 -2.8753 -2.7189 -2.5308 -2.4535 -2.2187 -1.5927 -1.4523 -1.0430 -0.5086 0.0201 0.2330 0.6917 0.8614 1.3868 2.1510 2.8158 2.9728 3.2426 3.5011 3.6435 3.8836 4.0032 4.5439 4.7277 4.8436 5.0227 5.2351 5.6526 5.9637 6.1608 6.5678 6.7490 6.8595 7.1484 7.3011 7.6914 7.7413 7.8562 7.9586 8.1869 8.3288 8.6338 8.6783 9.0020 9.1929 9.3813 9.7906 9.8547 9.9738 10.0980 10.2286 10.2993 10.6264 -15.8295 -10.1899 -9.1908 -7.8740 -7.6837 -7.6032 -6.4414 -6.3754 -6.2865 -6.1514 -6.0569 -5.9875 -5.8814 -5.8414 -5.7071 -5.6536 -5.5744 -5.5310 -5.5246 -5.4928 -5.3725 -5.3424 -5.2654 -5.1163 -5.0583 -5.0401 -5.0106 -4.8945 -4.8130 -4.7976 -4.7355 -4.6878 -4.6133 -4.6065 -4.5873 -4.5708 -4.5572 -4.5275 -4.4988 -4.4844 -4.4681 -4.4508 -4.4115 -4.3961 -4.3579 -4.3061 -4.2903 -4.2697 -4.2347 -4.2219 -4.2173 -4.1221 -4.0981 -4.0454 -4.0452 -4.0209 -3.9386 -3.8806 -3.8309 -3.7909 -3.7404 -3.7231 -3.6966 -3.6557 -3.6473 -3.6273 -3.6083 -3.5862 -3.5710 -3.5531 -3.4638 -3.4448 -3.3996 -3.3880 -3.3646 -3.3500 -3.3389 -3.3324 -3.3178 -3.2464 -3.2419 -3.1979 -3.1607 -3.1497 -3.1413 -3.1177 -2.9414 -2.8759 -2.7181 -2.5306 -2.4533 -2.2161 -1.5934 -1.4510 -1.0422 -0.5150 0.0221 0.2317 0.6909 0.8664 1.3871 2.1543 2.8158 2.9719 3.2362 3.5016 3.6448 3.8853 4.0011 4.5429 4.7256 4.8452 5.0235 5.2355 5.6519 5.9655 6.1607 6.5666 6.7491 6.8604 7.1494 7.3001 7.6905 7.7427 7.8544 7.9596 8.1881 8.3272 8.6339 8.6781 9.0035 9.1932 9.3814 9.7892 9.8565 9.9747 10.0973 10.2285 10.2997 10.6269 -15.8152 -9.7032 -8.6566 -8.2554 -7.6998 -7.1866 -7.0554 -6.4792 -6.3075 -6.0674 -5.9315 -5.8526 -5.6885 -5.6478 -5.6215 -5.5685 -5.4666 -5.4286 -5.3942 -5.3580 -5.2931 -5.2609 -5.2561 -5.1587 -5.0866 -5.0326 -5.0103 -4.9828 -4.9461 -4.9319 -4.8522 -4.8087 -4.7814 -4.7573 -4.7075 -4.6886 -4.6429 -4.6140 -4.5508 -4.5209 -4.4935 -4.4720 -4.4443 -4.4124 -4.3745 -4.3464 -4.2762 -4.2713 -4.2633 -4.2531 -4.2082 -4.1738 -4.1420 -4.0978 -4.0820 -4.0306 -4.0223 -3.9910 -3.9509 -3.9407 -3.9066 -3.8805 -3.8151 -3.8066 -3.7850 -3.7706 -3.7528 -3.7287 -3.6676 -3.6415 -3.6112 -3.5918 -3.5473 -3.5341 -3.4598 -3.4380 -3.3884 -3.3516 -3.3341 -3.3231 -3.2773 -3.2528 -3.2323 -3.1746 -3.1675 -3.1575 -3.1483 -2.9650 -2.7968 -2.5661 -2.4088 -2.0634 -1.7821 -1.4444 -0.6286 -0.2126 -0.0950 0.4015 0.8287 1.5103 1.9122 2.2418 2.7468 3.4563 3.6688 3.9682 4.2287 4.7023 4.8302 5.0762 5.3034 5.6322 5.6684 5.7390 5.9104 6.0601 6.3439 6.6959 6.7753 6.8969 7.0065 7.1595 7.3712 7.6539 7.7089 7.8630 8.1472 8.2423 8.4494 8.5553 8.7311 9.0661 9.1181 9.4354 9.4939 9.7327 9.8071 10.0218 10.1646 10.3085 -15.8152 -9.7031 -8.6566 -8.2570 -7.6984 -7.1864 -7.0551 -6.4791 -6.3076 -6.0673 -5.9314 -5.8521 -5.6891 -5.6475 -5.6219 -5.5690 -5.4660 -5.4272 -5.3932 -5.3577 -5.2924 -5.2604 -5.2568 -5.1581 -5.0878 -5.0327 -5.0110 -4.9833 -4.9473 -4.9314 -4.8529 -4.8080 -4.7821 -4.7571 -4.7066 -4.6879 -4.6427 -4.6152 -4.5510 -4.5209 -4.4940 -4.4718 -4.4427 -4.4127 -4.3749 -4.3470 -4.2771 -4.2732 -4.2639 -4.2541 -4.2074 -4.1721 -4.1414 -4.0971 -4.0816 -4.0297 -4.0227 -3.9916 -3.9514 -3.9407 -3.9073 -3.8812 -3.8158 -3.8072 -3.7851 -3.7703 -3.7530 -3.7282 -3.6667 -3.6400 -3.6114 -3.5922 -3.5483 -3.5341 -3.4591 -3.4381 -3.3888 -3.3520 -3.3345 -3.3237 -3.2781 -3.2529 -3.2327 -3.1734 -3.1670 -3.1572 -3.1484 -2.9658 -2.7965 -2.5658 -2.4085 -2.0614 -1.7808 -1.4447 -0.6281 -0.2144 -0.0946 0.4005 0.8273 1.5092 1.9160 2.2457 2.7476 3.4558 3.6652 3.9685 4.2293 4.7002 4.8294 5.0741 5.3011 5.6329 5.6676 5.7402 5.9119 6.0604 6.3407 6.6959 6.7766 6.8965 7.0072 7.1595 7.3731 7.6538 7.7104 7.8625 8.1470 8.2429 8.4489 8.5554 8.7321 9.0667 9.1181 9.4339 9.4950 9.7321 9.8077 10.0210 10.1643 10.3088 -15.8088 -9.2498 -8.7204 -7.9192 -7.8797 -7.6803 -6.7436 -6.6181 -6.4805 -6.0366 -5.8561 -5.6139 -5.5853 -5.5597 -5.5189 -5.5072 -5.4364 -5.4109 -5.3621 -5.3557 -5.2291 -5.2232 -5.1812 -5.1593 -5.1041 -5.0804 -5.0585 -5.0337 -5.0137 -4.9778 -4.9093 -4.8828 -4.8595 -4.8194 -4.7379 -4.7133 -4.6979 -4.6765 -4.6136 -4.6038 -4.5309 -4.4650 -4.4439 -4.4058 -4.3963 -4.3849 -4.3732 -4.2762 -4.2610 -4.2102 -4.2013 -4.1942 -4.1671 -4.1524 -4.1305 -4.1163 -4.0798 -4.0439 -3.9998 -3.9725 -3.9550 -3.9272 -3.8779 -3.8503 -3.8322 -3.8064 -3.7782 -3.7576 -3.7087 -3.6601 -3.6409 -3.6197 -3.5906 -3.5467 -3.5346 -3.4851 -3.4251 -3.4212 -3.4062 -3.3404 -3.2935 -3.2737 -3.2543 -3.2105 -3.1753 -3.1582 -3.1459 -3.0852 -2.7534 -2.5399 -2.4722 -2.0689 -1.4285 -1.3298 -1.0713 -0.2635 0.1719 0.7431 1.0540 1.1248 2.1843 2.8199 3.3550 3.6028 3.7762 4.2554 4.3985 4.5486 4.6469 4.9960 5.1945 5.6858 5.7363 5.8967 6.2865 6.4387 6.5792 6.6461 6.6923 6.9151 7.2037 7.2974 7.5334 7.7675 8.0091 8.1302 8.2035 8.4597 8.5546 8.6948 8.8173 8.8826 9.0077 9.2370 9.3799 9.4649 9.4988 9.6534 9.9631 10.2460 -15.8088 -9.2487 -8.7232 -7.9186 -7.8798 -7.6789 -6.7432 -6.6189 -6.4804 -6.0358 -5.8553 -5.6136 -5.5857 -5.5593 -5.5188 -5.5061 -5.4359 -5.4106 -5.3624 -5.3555 -5.2281 -5.2245 -5.1806 -5.1591 -5.1048 -5.0809 -5.0587 -5.0348 -5.0138 -4.9792 -4.9085 -4.8828 -4.8598 -4.8190 -4.7387 -4.7142 -4.6964 -4.6769 -4.6123 -4.6038 -4.5320 -4.4670 -4.4438 -4.4062 -4.3965 -4.3846 -4.3738 -4.2768 -4.2608 -4.2099 -4.2010 -4.1931 -4.1668 -4.1522 -4.1302 -4.1159 -4.0815 -4.0426 -3.9998 -3.9721 -3.9545 -3.9278 -3.8791 -3.8509 -3.8317 -3.8063 -3.7789 -3.7568 -3.7090 -3.6607 -3.6413 -3.6186 -3.5909 -3.5465 -3.5343 -3.4851 -3.4251 -3.4212 -3.4063 -3.3415 -3.2942 -3.2746 -3.2546 -3.2111 -3.1741 -3.1572 -3.1463 -3.0852 -2.7533 -2.5380 -2.4719 -2.0683 -1.4293 -1.3293 -1.0700 -0.2638 0.1706 0.7443 1.0544 1.1243 2.1829 2.8211 3.3564 3.6027 3.7801 4.2532 4.3974 4.5490 4.6457 4.9962 5.1944 5.6835 5.7376 5.8946 6.2849 6.4384 6.5787 6.6456 6.6902 6.9156 7.2036 7.2977 7.5338 7.7682 8.0112 8.1278 8.2019 8.4647 8.5533 8.6955 8.8185 8.8825 9.0077 9.2383 9.3808 9.4670 9.4966 9.6543 9.9622 10.2464 -15.8152 -9.7032 -8.6566 -8.2556 -7.6998 -7.1867 -7.0553 -6.4797 -6.3073 -6.0668 -5.9313 -5.8526 -5.6893 -5.6476 -5.6213 -5.5690 -5.4673 -5.4287 -5.3947 -5.3580 -5.2931 -5.2608 -5.2561 -5.1587 -5.0866 -5.0322 -5.0101 -4.9821 -4.9464 -4.9316 -4.8525 -4.8092 -4.7812 -4.7572 -4.7076 -4.6893 -4.6413 -4.6140 -4.5512 -4.5217 -4.4929 -4.4708 -4.4432 -4.4119 -4.3737 -4.3462 -4.2757 -4.2699 -4.2634 -4.2523 -4.2097 -4.1738 -4.1423 -4.0986 -4.0820 -4.0306 -4.0222 -3.9913 -3.9507 -3.9409 -3.9063 -3.8808 -3.8147 -3.8066 -3.7851 -3.7709 -3.7533 -3.7288 -3.6676 -3.6418 -3.6115 -3.5921 -3.5467 -3.5337 -3.4604 -3.4383 -3.3881 -3.3516 -3.3339 -3.3232 -3.2773 -3.2528 -3.2324 -3.1751 -3.1675 -3.1576 -3.1483 -2.9650 -2.7969 -2.5663 -2.4085 -2.0631 -1.7823 -1.4439 -0.6282 -0.2134 -0.0951 0.4007 0.8253 1.5106 1.9060 2.2472 2.7490 3.4552 3.6750 3.9727 4.2200 4.7016 4.8306 5.0909 5.3017 5.6470 5.6613 5.7216 5.9183 6.0419 6.3430 6.6806 6.7686 6.9122 7.0188 7.1660 7.3828 7.6477 7.7249 7.8775 8.1276 8.2192 8.4626 8.5179 8.7936 8.9721 9.1308 9.3610 9.5781 9.7149 9.8614 10.0164 10.1860 10.3834 -15.8152 -9.7031 -8.6566 -8.2571 -7.6982 -7.1866 -7.0552 -6.4800 -6.3080 -6.0666 -5.9305 -5.8521 -5.6895 -5.6474 -5.6220 -5.5688 -5.4667 -5.4279 -5.3956 -5.3569 -5.2926 -5.2609 -5.2568 -5.1587 -5.0870 -5.0325 -5.0104 -4.9822 -4.9469 -4.9311 -4.8540 -4.8088 -4.7820 -4.7567 -4.7065 -4.6901 -4.6403 -4.6140 -4.5513 -4.5230 -4.4928 -4.4701 -4.4427 -4.4126 -4.3739 -4.3465 -4.2751 -4.2703 -4.2633 -4.2526 -4.2098 -4.1731 -4.1426 -4.0980 -4.0822 -4.0312 -4.0222 -3.9915 -3.9509 -3.9406 -3.9061 -3.8804 -3.8146 -3.8067 -3.7856 -3.7705 -3.7528 -3.7294 -3.6673 -3.6406 -3.6122 -3.5927 -3.5466 -3.5346 -3.4598 -3.4384 -3.3890 -3.3516 -3.3340 -3.3225 -3.2782 -3.2530 -3.2334 -3.1736 -3.1671 -3.1571 -3.1486 -2.9659 -2.7970 -2.5663 -2.4080 -2.0608 -1.7824 -1.4448 -0.6273 -0.2132 -0.0954 0.4003 0.8246 1.5109 1.9059 2.2490 2.7467 3.4569 3.6749 3.9734 4.2206 4.7009 4.8306 5.0895 5.3012 5.6462 5.6597 5.7220 5.9194 6.0425 6.3408 6.6789 6.7703 6.9125 7.0192 7.1650 7.3842 7.6481 7.7240 7.8777 8.1286 8.2196 8.4630 8.5161 8.7939 8.9732 9.1311 9.3589 9.5794 9.7166 9.8619 10.0170 10.1852 10.3834 -15.8295 -10.1899 -9.1908 -7.8740 -7.6832 -7.6039 -6.4421 -6.3766 -6.2868 -6.1511 -6.0557 -5.9867 -5.8814 -5.8412 -5.7072 -5.6532 -5.5753 -5.5327 -5.5257 -5.4920 -5.3722 -5.3425 -5.2667 -5.1163 -5.0581 -5.0396 -5.0100 -4.8933 -4.8122 -4.7982 -4.7355 -4.6892 -4.6135 -4.6066 -4.5887 -4.5699 -4.5577 -4.5266 -4.4979 -4.4836 -4.4663 -4.4504 -4.4108 -4.3974 -4.3570 -4.3052 -4.2921 -4.2699 -4.2340 -4.2218 -4.2164 -4.1228 -4.0969 -4.0472 -4.0453 -4.0210 -3.9385 -3.8788 -3.8301 -3.7925 -3.7393 -3.7231 -3.6959 -3.6555 -3.6481 -3.6270 -3.6098 -3.5870 -3.5707 -3.5527 -3.4635 -3.4452 -3.3985 -3.3865 -3.3655 -3.3507 -3.3380 -3.3319 -3.3175 -3.2451 -3.2418 -3.1986 -3.1614 -3.1503 -3.1411 -3.1181 -2.9428 -2.8754 -2.7194 -2.5302 -2.4531 -2.2181 -1.5920 -1.4511 -1.0433 -0.5078 0.0186 0.2260 0.6923 0.8552 1.3904 2.1582 2.8147 2.9728 3.2491 3.5010 3.6391 3.8819 4.0010 4.5509 4.7312 4.8439 5.0391 5.2022 5.6508 5.9683 6.1616 6.5683 6.7795 6.8612 7.1360 7.2801 7.6848 7.7480 7.8466 7.9535 8.1822 8.4126 8.5756 8.6680 9.0723 9.1139 9.3045 9.8381 9.8910 9.9971 10.1832 10.2209 10.3600 10.6075 -15.8251 -10.0636 -9.0538 -8.0146 -7.6209 -7.5101 -6.7721 -6.3003 -6.1588 -6.0640 -5.9973 -5.9380 -5.8742 -5.8536 -5.6899 -5.5989 -5.5607 -5.5285 -5.4778 -5.4659 -5.3539 -5.3059 -5.2430 -5.1651 -5.0591 -5.0526 -5.0086 -4.9137 -4.8521 -4.8368 -4.7729 -4.6890 -4.6571 -4.6510 -4.6269 -4.5823 -4.5716 -4.5535 -4.5305 -4.5200 -4.4630 -4.4370 -4.4157 -4.3764 -4.3735 -4.3038 -4.2964 -4.2652 -4.2606 -4.2297 -4.2234 -4.1370 -4.1323 -4.0825 -4.0537 -4.0284 -3.9261 -3.9234 -3.8502 -3.8316 -3.7683 -3.7589 -3.7368 -3.7228 -3.7067 -3.7060 -3.6610 -3.6392 -3.6286 -3.5612 -3.4832 -3.4710 -3.4606 -3.4462 -3.4123 -3.3908 -3.3810 -3.3594 -3.2814 -3.2676 -3.2587 -3.2400 -3.2123 -3.1525 -3.1255 -3.1115 -3.0421 -2.9994 -2.8021 -2.4231 -2.2637 -2.0345 -1.5939 -1.5164 -0.9583 -0.5844 -0.3660 -0.0755 0.8916 1.4179 1.8279 2.4144 2.5680 3.0872 3.4035 3.6659 3.6926 3.9297 4.4096 4.7823 4.8958 5.0119 5.2750 5.4170 5.8385 6.0125 6.3774 6.5588 6.8300 6.8637 6.9505 7.3870 7.5998 7.8471 7.9537 8.1604 8.2069 8.3863 8.4074 8.6444 8.9078 8.9798 9.2359 9.3117 9.4806 9.8313 9.8422 9.9251 10.0641 10.3004 -15.8152 -9.7031 -8.6566 -8.2562 -7.6988 -7.1865 -7.0549 -6.4800 -6.3085 -6.0667 -5.9301 -5.8517 -5.6886 -5.6475 -5.6217 -5.5687 -5.4652 -5.4279 -5.3948 -5.3569 -5.2927 -5.2610 -5.2567 -5.1585 -5.0872 -5.0336 -5.0105 -4.9828 -4.9470 -4.9314 -4.8541 -4.8093 -4.7821 -4.7565 -4.7060 -4.6907 -4.6420 -4.6145 -4.5517 -4.5222 -4.4940 -4.4707 -4.4437 -4.4127 -4.3738 -4.3469 -4.2756 -4.2716 -4.2636 -4.2532 -4.2085 -4.1729 -4.1427 -4.0974 -4.0822 -4.0309 -4.0218 -3.9917 -3.9511 -3.9408 -3.9066 -3.8807 -3.8146 -3.8065 -3.7854 -3.7709 -3.7527 -3.7294 -3.6670 -3.6404 -3.6122 -3.5930 -3.5470 -3.5348 -3.4596 -3.4380 -3.3885 -3.3511 -3.3341 -3.3227 -3.2784 -3.2533 -3.2336 -3.1732 -3.1671 -3.1568 -3.1488 -2.9660 -2.7966 -2.5656 -2.4076 -2.0605 -1.7820 -1.4453 -0.6267 -0.2122 -0.0943 0.3998 0.8281 1.5116 1.9120 2.2437 2.7455 3.4556 3.6680 3.9742 4.2245 4.6997 4.8280 5.0919 5.2771 5.6062 5.6861 5.7751 5.9086 6.0416 6.3727 6.6582 6.7945 6.8562 7.0240 7.1604 7.3622 7.5920 7.7361 8.0009 8.1311 8.2859 8.4136 8.5405 8.7636 8.9298 9.0375 9.4054 9.5403 9.7287 9.8427 10.0777 10.2268 10.4029 -15.8152 -9.7031 -8.6566 -8.2562 -7.6991 -7.1864 -7.0547 -6.4796 -6.3079 -6.0668 -5.9309 -5.8518 -5.6890 -5.6474 -5.6215 -5.5695 -5.4652 -5.4272 -5.3932 -5.3577 -5.2925 -5.2604 -5.2566 -5.1580 -5.0880 -5.0333 -5.0110 -4.9833 -4.9477 -4.9313 -4.8531 -4.8089 -4.7819 -4.7566 -4.7064 -4.6891 -4.6427 -4.6157 -4.5520 -4.5208 -4.4946 -4.4712 -4.4425 -4.4126 -4.3740 -4.3471 -4.2774 -4.2729 -4.2643 -4.2540 -4.2075 -4.1719 -4.1419 -4.0972 -4.0817 -4.0295 -4.0222 -3.9920 -3.9515 -3.9411 -3.9076 -3.8817 -3.8153 -3.8071 -3.7851 -3.7710 -3.7533 -3.7281 -3.6666 -3.6400 -3.6116 -3.5927 -3.5482 -3.5339 -3.4593 -3.4381 -3.3880 -3.3515 -3.3342 -3.3238 -3.2784 -3.2531 -3.2330 -3.1734 -3.1669 -3.1571 -3.1486 -2.9658 -2.7963 -2.5653 -2.4079 -2.0607 -1.7804 -1.4447 -0.6271 -0.2142 -0.0937 0.3992 0.8275 1.5102 1.9157 2.2459 2.7485 3.4535 3.6641 3.9740 4.2245 4.6986 4.8272 5.0913 5.2757 5.6073 5.6867 5.7759 5.9088 6.0409 6.3728 6.6589 6.7944 6.8554 7.0241 7.1620 7.3621 7.5938 7.7358 8.0002 8.1294 8.2870 8.4142 8.5431 8.7643 8.9271 9.0386 9.4047 9.5403 9.7274 9.8400 10.0765 10.2280 10.4050 -15.8073 -9.1870 -8.5993 -8.0795 -7.8298 -7.2334 -7.1914 -6.7380 -6.3673 -6.2419 -5.8891 -5.5855 -5.5395 -5.5016 -5.4844 -5.4474 -5.3844 -5.3729 -5.3092 -5.2776 -5.2588 -5.1833 -5.1661 -5.1617 -5.1383 -5.1056 -5.0754 -5.0709 -5.0181 -4.9811 -4.9483 -4.9236 -4.9040 -4.8437 -4.7841 -4.7494 -4.7293 -4.7111 -4.5748 -4.5318 -4.5237 -4.5170 -4.4522 -4.4388 -4.4313 -4.4286 -4.4185 -4.3342 -4.3083 -4.2422 -4.2344 -4.2319 -4.1416 -4.1400 -4.1113 -4.1015 -4.0651 -4.0209 -3.9894 -3.9623 -3.9501 -3.8841 -3.8747 -3.8399 -3.8238 -3.7746 -3.7381 -3.6732 -3.6621 -3.6509 -3.6331 -3.6204 -3.5876 -3.5666 -3.5289 -3.5069 -3.4181 -3.3490 -3.3235 -3.3148 -3.2989 -3.2872 -3.2669 -3.2579 -3.2385 -3.1862 -3.1407 -3.1108 -2.9502 -2.8312 -2.4348 -2.2171 -1.7718 -1.1613 -0.5592 -0.3965 0.6584 1.2296 1.4728 1.7518 2.0157 2.2922 2.5916 3.3434 3.4349 3.9863 4.2151 4.3902 4.8134 4.9573 5.1979 5.3440 5.8015 6.0437 6.1418 6.2606 6.5513 6.6958 6.9550 7.2204 7.3015 7.5950 7.7245 7.7843 8.0593 8.1730 8.3068 8.4506 8.8016 8.9346 9.0392 9.2011 9.3127 9.4881 9.6080 9.7362 9.9348 9.9586 10.1500 10.3544 -15.8073 -9.1868 -8.6001 -8.0792 -7.8298 -7.2332 -7.1913 -6.7382 -6.3673 -6.2416 -5.8889 -5.5852 -5.5394 -5.5024 -5.4849 -5.4464 -5.3838 -5.3723 -5.3085 -5.2786 -5.2591 -5.1831 -5.1662 -5.1619 -5.1385 -5.1050 -5.0764 -5.0714 -5.0172 -4.9804 -4.9486 -4.9237 -4.9043 -4.8437 -4.7843 -4.7496 -4.7289 -4.7120 -4.5749 -4.5319 -4.5235 -4.5168 -4.4522 -4.4380 -4.4319 -4.4287 -4.4189 -4.3356 -4.3076 -4.2422 -4.2346 -4.2313 -4.1427 -4.1404 -4.1115 -4.1006 -4.0631 -4.0211 -3.9897 -3.9622 -3.9508 -3.8851 -3.8750 -3.8407 -3.8228 -3.7737 -3.7387 -3.6734 -3.6626 -3.6515 -3.6332 -3.6201 -3.5877 -3.5660 -3.5281 -3.5070 -3.4181 -3.3492 -3.3236 -3.3147 -3.2990 -3.2878 -3.2666 -3.2573 -3.2383 -3.1868 -3.1408 -3.1107 -2.9503 -2.8309 -2.4338 -2.2179 -1.7714 -1.1597 -0.5611 -0.3961 0.6600 1.2265 1.4715 1.7514 2.0182 2.2936 2.5936 3.3445 3.4353 3.9829 4.2125 4.3907 4.8141 4.9587 5.1976 5.3437 5.8017 6.0416 6.1389 6.2611 6.5526 6.6955 6.9530 7.2204 7.3027 7.5962 7.7263 7.7847 8.0597 8.1729 8.3102 8.4490 8.8009 8.9333 9.0378 9.2016 9.3162 9.4886 9.6070 9.7335 9.9335 9.9582 10.1507 10.3558 -15.8073 -9.1870 -8.5997 -8.0793 -7.8299 -7.2334 -7.1913 -6.7381 -6.3676 -6.2415 -5.8891 -5.5862 -5.5390 -5.5025 -5.4843 -5.4474 -5.3847 -5.3736 -5.3097 -5.2781 -5.2587 -5.1836 -5.1662 -5.1609 -5.1381 -5.1062 -5.0757 -5.0704 -5.0174 -4.9803 -4.9480 -4.9234 -4.9037 -4.8435 -4.7845 -4.7491 -4.7292 -4.7107 -4.5746 -4.5321 -4.5233 -4.5165 -4.4521 -4.4387 -4.4309 -4.4286 -4.4177 -4.3335 -4.3088 -4.2415 -4.2345 -4.2320 -4.1415 -4.1398 -4.1112 -4.1013 -4.0661 -4.0217 -3.9890 -3.9629 -3.9503 -3.8841 -3.8748 -3.8391 -3.8238 -3.7749 -3.7379 -3.6733 -3.6620 -3.6508 -3.6326 -3.6205 -3.5876 -3.5669 -3.5294 -3.5074 -3.4181 -3.3490 -3.3234 -3.3147 -3.2988 -3.2865 -3.2669 -3.2583 -3.2386 -3.1866 -3.1408 -3.1109 -2.9502 -2.8312 -2.4353 -2.2168 -1.7721 -1.1619 -0.5595 -0.3959 0.6579 1.2292 1.4715 1.7481 2.0175 2.2967 2.5858 3.3433 3.4387 3.9904 4.2199 4.3892 4.8068 4.9517 5.1885 5.3648 5.8107 6.0743 6.0907 6.2719 6.6057 6.6266 6.9290 7.2415 7.3211 7.5748 7.6401 7.8693 8.1392 8.1841 8.2776 8.4624 8.7725 8.8933 9.0203 9.2130 9.3650 9.4100 9.6260 9.6997 9.9234 10.0011 10.1444 10.3069 -15.8123 -9.5076 -8.6113 -8.3364 -7.6038 -7.5559 -6.9992 -6.5213 -6.0306 -5.9223 -5.8805 -5.7620 -5.7054 -5.6983 -5.5964 -5.5224 -5.5034 -5.4668 -5.3570 -5.3555 -5.3013 -5.2488 -5.2437 -5.1640 -5.0944 -5.0363 -5.0311 -4.9736 -4.9575 -4.9500 -4.8762 -4.8340 -4.8005 -4.7373 -4.7328 -4.6769 -4.6687 -4.6561 -4.6184 -4.5707 -4.5690 -4.4639 -4.4279 -4.4141 -4.3790 -4.2937 -4.2553 -4.2285 -4.2266 -4.2059 -4.1860 -4.1780 -4.1765 -4.1100 -4.0725 -4.0648 -4.0527 -4.0316 -4.0264 -4.0062 -3.9795 -3.9475 -3.8920 -3.8529 -3.8122 -3.7761 -3.7720 -3.7617 -3.7480 -3.6517 -3.6365 -3.6249 -3.6164 -3.5844 -3.4980 -3.4667 -3.4531 -3.4399 -3.4063 -3.3546 -3.2533 -3.2528 -3.2090 -3.1997 -3.1354 -3.1220 -3.1013 -3.0509 -2.6483 -2.5164 -2.0928 -1.8573 -1.5742 -1.4876 -1.0405 -0.5507 -0.2826 0.1464 0.9038 1.6111 1.6954 2.7571 3.5525 3.7127 4.1104 4.3623 4.5346 4.5508 4.7915 5.0947 5.5380 5.5767 5.6871 5.9098 5.9654 6.1519 6.3392 6.4393 6.6788 7.0360 7.0514 7.2466 7.3603 7.6567 7.7757 7.9580 8.1408 8.2357 8.4244 8.5139 8.5699 8.7899 8.9838 9.1757 9.3651 9.4721 9.5816 9.6825 9.9370 10.2934 -15.8088 -9.2490 -8.7221 -7.9187 -7.8795 -7.6794 -6.7435 -6.6183 -6.4806 -6.0356 -5.8547 -5.6125 -5.5850 -5.5583 -5.5200 -5.5059 -5.4352 -5.4108 -5.3625 -5.3548 -5.2276 -5.2240 -5.1810 -5.1589 -5.1045 -5.0810 -5.0593 -5.0355 -5.0151 -4.9794 -4.9093 -4.8831 -4.8602 -4.8198 -4.7390 -4.7139 -4.6982 -4.6769 -4.6122 -4.6039 -4.5323 -4.4675 -4.4449 -4.4054 -4.3964 -4.3846 -4.3738 -4.2769 -4.2611 -4.2102 -4.2015 -4.1933 -4.1668 -4.1523 -4.1309 -4.1161 -4.0812 -4.0425 -3.9995 -3.9720 -3.9539 -3.9276 -3.8792 -3.8511 -3.8320 -3.8068 -3.7789 -3.7568 -3.7095 -3.6609 -3.6414 -3.6189 -3.5909 -3.5464 -3.5340 -3.4849 -3.4251 -3.4210 -3.4060 -3.3405 -3.2944 -3.2748 -3.2549 -3.2114 -3.1739 -3.1564 -3.1465 -3.0850 -2.7531 -2.5373 -2.4716 -2.0676 -1.4289 -1.3288 -1.0687 -0.2637 0.1705 0.7440 1.0552 1.1264 2.1832 2.8196 3.3602 3.6011 3.7770 4.2513 4.3914 4.5421 4.6720 4.9707 5.2046 5.6735 5.7567 5.8932 6.2679 6.4544 6.5391 6.5784 6.7608 6.9590 7.2173 7.2763 7.5838 7.7824 7.9950 8.1076 8.2550 8.3896 8.5304 8.5786 8.7645 8.9009 8.9967 9.3349 9.4116 9.4890 9.6096 9.6355 9.9881 10.3106</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="3500">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00292 0.38454 0.02666 0.01668 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.96529 0.53160 0.29698 -0.03462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.96532 0.54139 0.30575 -0.03460 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00056 0.83642 0.54702 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00059 0.83829 0.54862 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00013 1.01559 0.77501 0.42658 -0.00256 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00013 1.01574 0.77495 0.42625 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.96598 0.53943 0.30386 -0.03484 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.83315 0.28386 -0.00257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.83522 0.27871 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00029 1.03237 0.25471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00030 1.03259 0.25577 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00025 0.19957 -0.00741 -0.00443 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00025 0.20211 -0.00791 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00029 1.03234 0.25263 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00031 1.03231 0.25614 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.83101 0.27907 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00059 0.83683 0.54646 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00031 1.03239 0.25771 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00031 1.03265 0.25570 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03393 -0.01766 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03399 -0.01732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03390 -0.01778 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00013 1.01604 0.77268 0.42490 -0.00244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00026 0.20094 -0.00837 -0.00423 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3500">-15.8481 -10.5879 -9.6166 -8.0080 -7.6502 -7.6487 -6.5940 -6.3040 -6.1162 -6.1149 -6.0660 -6.0647 -6.0562 -6.0265 -5.7300 -5.7294 -5.6991 -5.6403 -5.6390 -5.6204 -5.4667 -5.4655 -5.3993 -5.0336 -5.0040 -5.0030 -4.9038 -4.7428 -4.7421 -4.6934 -4.6015 -4.5979 -4.5608 -4.5419 -4.5412 -4.4812 -4.4787 -4.4651 -4.4302 -4.4299 -4.4078 -4.4024 -4.3989 -4.3971 -4.3365 -4.3343 -4.2453 -4.1756 -4.1751 -4.1491 -4.1483 -4.1160 -3.9516 -3.9017 -3.8999 -3.8094 -3.8086 -3.7109 -3.7054 -3.6588 -3.6444 -3.6440 -3.5708 -3.5389 -3.5382 -3.4808 -3.4783 -3.4555 -3.4501 -3.4496 -3.4201 -3.2867 -3.2690 -3.2689 -3.2184 -3.2166 -3.1979 -3.1736 -3.1725 -3.1345 -3.1177 -3.1172 -3.0804 -3.0793 -2.9542 -2.9512 -2.9511 -2.8146 -2.7422 -2.7385 -1.9616 -1.4779 -1.3573 -1.3505 -0.5967 -0.4976 -0.4910 0.0288 0.0514 0.0583 0.3561 1.6580 1.6641 2.4502 2.6819 3.0118 3.0203 3.0432 3.3433 4.1482 4.2510 4.2610 4.5676 4.7643 5.3558 5.3623 5.5398 6.3777 6.3940 6.3953 6.9857 7.3518 7.5765 7.5833 8.0950 8.0994 8.2556 9.3073 9.3750 9.3853 9.4709 9.6676 9.6780 9.9872 10.1150 10.1350 10.1567 10.4679 10.7959 10.8669 -15.8410 -10.4527 -9.4729 -7.8804 -7.7194 -7.6416 -6.4912 -6.3117 -6.2016 -6.0811 -6.0688 -6.0304 -6.0157 -5.9817 -5.7304 -5.6913 -5.6605 -5.6102 -5.5916 -5.5837 -5.4313 -5.4170 -5.3583 -5.0426 -5.0189 -5.0170 -4.9640 -4.8273 -4.7178 -4.7157 -4.6500 -4.6410 -4.5894 -4.5635 -4.5266 -4.5119 -4.5039 -4.4916 -4.4671 -4.4401 -4.4346 -4.4177 -4.4011 -4.3891 -4.3711 -4.3430 -4.3153 -4.2200 -4.1555 -4.1508 -4.1282 -4.1058 -4.0949 -3.9660 -3.9614 -3.8842 -3.8569 -3.7902 -3.7652 -3.7129 -3.7064 -3.6636 -3.6612 -3.5943 -3.5921 -3.5494 -3.5283 -3.4670 -3.4194 -3.3776 -3.3683 -3.3361 -3.3272 -3.3014 -3.2912 -3.2879 -3.2306 -3.2146 -3.2025 -3.1961 -3.1806 -3.1668 -3.1528 -3.0819 -3.0606 -3.0246 -3.0118 -2.8878 -2.6675 -2.5710 -2.2915 -1.6486 -1.5129 -1.4558 -1.2449 -0.6386 -0.4895 0.2679 0.6139 0.6422 1.0357 1.8177 2.0276 2.6336 2.8661 3.1906 3.2121 3.3637 3.5655 4.1927 4.3564 4.4862 4.7389 4.9051 5.6188 5.7211 5.8242 6.2337 6.3606 6.5228 6.9559 7.4254 7.5785 7.7578 7.9489 8.5217 8.5487 8.7751 8.8892 9.0038 9.3090 9.5705 9.6251 9.7095 10.0804 10.1714 10.3126 10.4432 10.6178 10.6400 -15.8410 -10.4527 -9.4729 -7.8805 -7.7208 -7.6402 -6.4911 -6.3110 -6.2004 -6.0821 -6.0700 -6.0315 -6.0147 -5.9815 -5.7316 -5.6907 -5.6602 -5.6087 -5.5924 -5.5839 -5.4321 -5.4161 -5.3579 -5.0420 -5.0196 -5.0172 -4.9639 -4.8275 -4.7175 -4.7169 -4.6501 -4.6403 -4.5878 -4.5646 -4.5272 -4.5125 -4.5027 -4.4922 -4.4672 -4.4411 -4.4341 -4.4170 -4.4011 -4.3885 -4.3709 -4.3431 -4.3144 -4.2203 -4.1554 -4.1511 -4.1276 -4.1061 -4.0955 -3.9657 -3.9621 -3.8854 -3.8562 -3.7904 -3.7667 -3.7103 -3.7055 -3.6659 -3.6610 -3.5938 -3.5919 -3.5477 -3.5287 -3.4668 -3.4199 -3.3779 -3.3692 -3.3359 -3.3269 -3.3011 -3.2910 -3.2882 -3.2314 -3.2154 -3.2030 -3.1962 -3.1808 -3.1665 -3.1533 -3.0816 -3.0604 -3.0258 -3.0119 -2.8884 -2.6660 -2.5683 -2.2895 -1.6486 -1.5152 -1.4581 -1.2447 -0.6362 -0.4902 0.2664 0.6149 0.6441 1.0346 1.8195 2.0277 2.6323 2.8652 3.1865 3.2127 3.3678 3.5650 4.1920 4.3530 4.4903 4.7386 4.9049 5.6196 5.7173 5.8267 6.2367 6.3585 6.5225 6.9559 7.4237 7.5781 7.7602 7.9497 8.5177 8.5504 8.7748 8.8907 9.0038 9.3104 9.5711 9.6252 9.7086 10.0803 10.1722 10.3126 10.4403 10.6170 10.6395 -15.8251 -10.0637 -9.0538 -8.0136 -7.6219 -7.5103 -6.7732 -6.2997 -6.1585 -6.0636 -5.9968 -5.9374 -5.8752 -5.8541 -5.6899 -5.5992 -5.5619 -5.5300 -5.4787 -5.4659 -5.3537 -5.3065 -5.2435 -5.1651 -5.0586 -5.0517 -5.0078 -4.9131 -4.8516 -4.8372 -4.7713 -4.6892 -4.6561 -4.6505 -4.6281 -4.5826 -4.5699 -4.5535 -4.5300 -4.5206 -4.4625 -4.4345 -4.4178 -4.3761 -4.3748 -4.3038 -4.2962 -4.2652 -4.2599 -4.2300 -4.2234 -4.1337 -4.1333 -4.0837 -4.0548 -4.0284 -3.9244 -3.9222 -3.8500 -3.8314 -3.7678 -3.7592 -3.7371 -3.7231 -3.7090 -3.7067 -3.6612 -3.6384 -3.6285 -3.5598 -3.4820 -3.4708 -3.4603 -3.4457 -3.4127 -3.3912 -3.3810 -3.3591 -3.2822 -3.2672 -3.2585 -3.2398 -3.2108 -3.1523 -3.1266 -3.1128 -3.0408 -2.9972 -2.8033 -2.4245 -2.2649 -2.0366 -1.5938 -1.5166 -0.9598 -0.5858 -0.3658 -0.0767 0.8937 1.4160 1.8237 2.4154 2.5660 3.0875 3.4103 3.6563 3.6984 3.9388 4.4019 4.7937 4.9028 5.0387 5.2202 5.4361 5.8336 5.9868 6.3944 6.5769 6.8309 6.8644 6.9497 7.4008 7.6356 7.8472 7.8607 8.1863 8.2093 8.3590 8.4099 8.6486 8.8985 8.9605 9.2372 9.3493 9.4461 9.8115 9.9240 10.0038 10.1225 10.2890 -15.8251 -10.0636 -9.0538 -8.0156 -7.6201 -7.5103 -6.7724 -6.2997 -6.1588 -6.0637 -5.9974 -5.9383 -5.8743 -5.8540 -5.6909 -5.5985 -5.5614 -5.5289 -5.4780 -5.4661 -5.3539 -5.3058 -5.2431 -5.1648 -5.0595 -5.0514 -5.0084 -4.9135 -4.8529 -4.8373 -4.7718 -4.6870 -4.6573 -4.6526 -4.6272 -4.5817 -4.5699 -4.5535 -4.5296 -4.5193 -4.4631 -4.4358 -4.4171 -4.3761 -4.3738 -4.3041 -4.2958 -4.2656 -4.2602 -4.2297 -4.2235 -4.1372 -4.1326 -4.0830 -4.0538 -4.0287 -3.9252 -3.9229 -3.8505 -3.8312 -3.7682 -3.7587 -3.7369 -3.7226 -3.7077 -3.7057 -3.6611 -3.6394 -3.6285 -3.5600 -3.4832 -3.4702 -3.4607 -3.4462 -3.4123 -3.3910 -3.3810 -3.3593 -3.2816 -3.2678 -3.2584 -3.2399 -3.2115 -3.1524 -3.1258 -3.1120 -3.0423 -2.9991 -2.8030 -2.4235 -2.2635 -2.0344 -1.5944 -1.5170 -0.9589 -0.5853 -0.3671 -0.0771 0.8921 1.4162 1.8256 2.4171 2.5696 3.0863 3.4093 3.6553 3.6958 3.9384 4.4014 4.7927 4.9002 5.0384 5.2205 5.4388 5.8321 5.9875 6.3952 6.5769 6.8318 6.8640 6.9522 7.3996 7.6325 7.8481 7.8619 8.1863 8.2112 8.3577 8.4092 8.6484 8.8988 8.9602 9.2380 9.3496 9.4464 9.8109 9.9243 10.0045 10.1203 10.2895 -15.8123 -9.5080 -8.6101 -8.3363 -7.6053 -7.5563 -6.9994 -6.5209 -6.0313 -5.9226 -5.8802 -5.7635 -5.7066 -5.6997 -5.5974 -5.5221 -5.5028 -5.4684 -5.3579 -5.3558 -5.3029 -5.2480 -5.2447 -5.1642 -5.0931 -5.0351 -5.0302 -4.9732 -4.9563 -4.9487 -4.8756 -4.8331 -4.8000 -4.7368 -4.7294 -4.6771 -4.6687 -4.6558 -4.6190 -4.5715 -4.5687 -4.4605 -4.4265 -4.4156 -4.3790 -4.2947 -4.2530 -4.2287 -4.2252 -4.2072 -4.1856 -4.1782 -4.1774 -4.1110 -4.0708 -4.0665 -4.0522 -4.0310 -4.0255 -4.0060 -3.9790 -3.9461 -3.8933 -3.8519 -3.8122 -3.7759 -3.7724 -3.7615 -3.7479 -3.6518 -3.6372 -3.6242 -3.6159 -3.5841 -3.4986 -3.4675 -3.4536 -3.4396 -3.4067 -3.3532 -3.2525 -3.2521 -3.2078 -3.1986 -3.1359 -3.1234 -3.1027 -3.0497 -2.6501 -2.5189 -2.0936 -1.8595 -1.5749 -1.4880 -1.0429 -0.5510 -0.2815 0.1445 0.9047 1.6090 1.6962 2.7545 3.5518 3.7145 4.1116 4.3528 4.5386 4.5602 4.7872 5.1010 5.5410 5.5784 5.7429 5.8880 5.9090 6.1618 6.3040 6.4400 6.8133 7.0475 7.0524 7.1369 7.2939 7.7025 7.7771 7.9761 8.1755 8.2453 8.3931 8.5582 8.5895 8.7440 8.9452 9.2325 9.3759 9.4793 9.5339 9.6324 9.8702 10.1942 -15.8123 -9.5075 -8.6119 -8.3369 -7.6030 -7.5561 -6.9994 -6.5213 -6.0305 -5.9224 -5.8809 -5.7629 -5.7063 -5.6988 -5.5974 -5.5213 -5.5029 -5.4682 -5.3574 -5.3556 -5.3019 -5.2488 -5.2441 -5.1640 -5.0944 -5.0349 -5.0306 -4.9732 -4.9577 -4.9501 -4.8756 -4.8333 -4.7993 -4.7362 -4.7324 -4.6765 -4.6688 -4.6550 -4.6175 -4.5719 -4.5687 -4.4631 -4.4269 -4.4146 -4.3793 -4.2944 -4.2547 -4.2282 -4.2259 -4.2067 -4.1858 -4.1781 -4.1763 -4.1102 -4.0718 -4.0646 -4.0526 -4.0308 -4.0262 -4.0064 -3.9799 -3.9459 -3.8928 -3.8529 -3.8119 -3.7764 -3.7720 -3.7617 -3.7476 -3.6515 -3.6367 -3.6246 -3.6162 -3.5844 -3.4980 -3.4666 -3.4534 -3.4400 -3.4064 -3.3548 -3.2534 -3.2532 -3.2085 -3.1990 -3.1355 -3.1225 -3.1022 -3.0513 -2.6487 -2.5171 -2.0930 -1.8588 -1.5748 -1.4879 -1.0419 -0.5510 -0.2828 0.1455 0.9031 1.6106 1.6955 2.7559 3.5534 3.7157 4.1123 4.3519 4.5371 4.5603 4.7851 5.1009 5.5399 5.5773 5.7421 5.8858 5.9086 6.1620 6.3049 6.4383 6.8144 7.0461 7.0524 7.1372 7.2940 7.7021 7.7775 7.9779 8.1746 8.2461 8.3945 8.5572 8.5891 8.7421 8.9454 9.2360 9.3780 9.4780 9.5365 9.6294 9.8712 10.1946 -15.8410 -10.4527 -9.4729 -7.8805 -7.7198 -7.6411 -6.4911 -6.3103 -6.2013 -6.0820 -6.0706 -6.0312 -6.0147 -5.9813 -5.7308 -5.6910 -5.6601 -5.6084 -5.5924 -5.5839 -5.4320 -5.4163 -5.3579 -5.0421 -5.0190 -5.0177 -4.9642 -4.8274 -4.7179 -4.7158 -4.6521 -4.6387 -4.5877 -4.5659 -4.5272 -4.5127 -4.5023 -4.4926 -4.4664 -4.4416 -4.4339 -4.4173 -4.4014 -4.3886 -4.3708 -4.3431 -4.3149 -4.2203 -4.1552 -4.1509 -4.1276 -4.1062 -4.0952 -3.9655 -3.9617 -3.8840 -3.8579 -3.7908 -3.7665 -3.7089 -3.7055 -3.6663 -3.6611 -3.5950 -3.5918 -3.5483 -3.5286 -3.4682 -3.4199 -3.3777 -3.3690 -3.3354 -3.3266 -3.3010 -3.2912 -3.2881 -3.2319 -3.2161 -3.2022 -3.1961 -3.1804 -3.1663 -3.1518 -3.0816 -3.0602 -3.0258 -3.0118 -2.8882 -2.6661 -2.5691 -2.2911 -1.6490 -1.5148 -1.4576 -1.2473 -0.6346 -0.4874 0.2670 0.6190 0.6454 1.0309 1.8147 2.0286 2.6337 2.8630 3.1835 3.2159 3.3674 3.5673 4.1895 4.3492 4.5046 4.7063 4.9351 5.6084 5.7246 5.8267 6.2335 6.3494 6.5241 6.9646 7.4231 7.5830 7.7617 7.9606 8.5076 8.5455 8.7668 8.8398 8.9926 9.3864 9.5447 9.6529 9.7549 10.1007 10.2335 10.2943 10.4259 10.5439 10.6325 -15.8295 -10.1899 -9.1908 -7.8733 -7.6836 -7.6039 -6.4419 -6.3760 -6.2870 -6.1516 -6.0562 -5.9869 -5.8805 -5.8415 -5.7067 -5.6525 -5.5750 -5.5321 -5.5256 -5.4924 -5.3721 -5.3426 -5.2669 -5.1166 -5.0578 -5.0403 -5.0102 -4.8935 -4.8116 -4.7982 -4.7363 -4.6885 -4.6142 -4.6061 -4.5876 -4.5696 -4.5587 -4.5278 -4.4981 -4.4845 -4.4678 -4.4504 -4.4108 -4.3973 -4.3573 -4.3054 -4.2914 -4.2697 -4.2344 -4.2217 -4.2161 -4.1228 -4.0971 -4.0465 -4.0451 -4.0211 -3.9385 -3.8793 -3.8302 -3.7921 -3.7401 -3.7228 -3.6959 -3.6558 -3.6479 -3.6275 -3.6095 -3.5864 -3.5708 -3.5526 -3.4634 -3.4451 -3.3990 -3.3871 -3.3650 -3.3506 -3.3384 -3.3323 -3.3175 -3.2456 -3.2418 -3.1979 -3.1608 -3.1501 -3.1412 -3.1178 -2.9418 -2.8753 -2.7189 -2.5308 -2.4535 -2.2187 -1.5927 -1.4523 -1.0430 -0.5086 0.0201 0.2330 0.6917 0.8614 1.3868 2.1510 2.8158 2.9728 3.2426 3.5011 3.6435 3.8836 4.0032 4.5439 4.7277 4.8436 5.0227 5.2351 5.6526 5.9637 6.1608 6.5678 6.7490 6.8595 7.1484 7.3011 7.6914 7.7413 7.8562 7.9586 8.1869 8.3288 8.6338 8.6783 9.0020 9.1929 9.3813 9.7906 9.8547 9.9738 10.0980 10.2286 10.2993 10.6264 -15.8295 -10.1899 -9.1908 -7.8740 -7.6837 -7.6032 -6.4414 -6.3754 -6.2865 -6.1514 -6.0569 -5.9875 -5.8814 -5.8414 -5.7071 -5.6536 -5.5744 -5.5310 -5.5246 -5.4928 -5.3725 -5.3424 -5.2654 -5.1163 -5.0583 -5.0401 -5.0106 -4.8945 -4.8130 -4.7976 -4.7355 -4.6878 -4.6133 -4.6065 -4.5873 -4.5708 -4.5572 -4.5275 -4.4988 -4.4844 -4.4681 -4.4508 -4.4115 -4.3961 -4.3579 -4.3061 -4.2903 -4.2697 -4.2347 -4.2219 -4.2173 -4.1221 -4.0981 -4.0454 -4.0452 -4.0209 -3.9386 -3.8806 -3.8309 -3.7909 -3.7404 -3.7231 -3.6966 -3.6557 -3.6473 -3.6273 -3.6083 -3.5862 -3.5710 -3.5531 -3.4638 -3.4448 -3.3996 -3.3880 -3.3646 -3.3500 -3.3389 -3.3324 -3.3178 -3.2464 -3.2419 -3.1979 -3.1607 -3.1497 -3.1413 -3.1177 -2.9414 -2.8759 -2.7181 -2.5306 -2.4533 -2.2161 -1.5934 -1.4510 -1.0422 -0.5150 0.0221 0.2317 0.6909 0.8664 1.3871 2.1543 2.8158 2.9719 3.2362 3.5016 3.6448 3.8853 4.0011 4.5429 4.7256 4.8452 5.0235 5.2355 5.6519 5.9655 6.1607 6.5666 6.7491 6.8604 7.1494 7.3001 7.6905 7.7427 7.8544 7.9596 8.1881 8.3272 8.6339 8.6781 9.0035 9.1932 9.3814 9.7892 9.8565 9.9747 10.0973 10.2285 10.2997 10.6269 -15.8152 -9.7032 -8.6566 -8.2554 -7.6998 -7.1866 -7.0554 -6.4792 -6.3075 -6.0674 -5.9315 -5.8526 -5.6885 -5.6478 -5.6215 -5.5685 -5.4666 -5.4286 -5.3942 -5.3580 -5.2931 -5.2609 -5.2561 -5.1587 -5.0866 -5.0326 -5.0103 -4.9828 -4.9461 -4.9319 -4.8522 -4.8087 -4.7814 -4.7573 -4.7075 -4.6886 -4.6429 -4.6140 -4.5508 -4.5209 -4.4935 -4.4720 -4.4443 -4.4124 -4.3745 -4.3464 -4.2762 -4.2713 -4.2633 -4.2531 -4.2082 -4.1738 -4.1420 -4.0978 -4.0820 -4.0306 -4.0223 -3.9910 -3.9509 -3.9407 -3.9066 -3.8805 -3.8151 -3.8066 -3.7850 -3.7706 -3.7528 -3.7287 -3.6676 -3.6415 -3.6112 -3.5918 -3.5473 -3.5341 -3.4598 -3.4380 -3.3884 -3.3516 -3.3341 -3.3231 -3.2773 -3.2528 -3.2323 -3.1746 -3.1675 -3.1575 -3.1483 -2.9650 -2.7968 -2.5661 -2.4088 -2.0634 -1.7821 -1.4444 -0.6286 -0.2126 -0.0950 0.4015 0.8287 1.5103 1.9122 2.2418 2.7468 3.4563 3.6688 3.9682 4.2287 4.7023 4.8302 5.0762 5.3034 5.6322 5.6684 5.7390 5.9104 6.0601 6.3439 6.6959 6.7753 6.8969 7.0065 7.1595 7.3712 7.6539 7.7089 7.8630 8.1472 8.2423 8.4494 8.5553 8.7311 9.0661 9.1181 9.4354 9.4939 9.7327 9.8071 10.0218 10.1646 10.3085 -15.8152 -9.7031 -8.6566 -8.2570 -7.6984 -7.1864 -7.0551 -6.4791 -6.3076 -6.0673 -5.9314 -5.8521 -5.6891 -5.6475 -5.6219 -5.5690 -5.4660 -5.4272 -5.3932 -5.3577 -5.2924 -5.2604 -5.2568 -5.1581 -5.0878 -5.0327 -5.0110 -4.9833 -4.9473 -4.9314 -4.8529 -4.8080 -4.7821 -4.7571 -4.7066 -4.6879 -4.6427 -4.6152 -4.5510 -4.5209 -4.4940 -4.4718 -4.4427 -4.4127 -4.3749 -4.3470 -4.2771 -4.2732 -4.2639 -4.2541 -4.2074 -4.1721 -4.1414 -4.0971 -4.0816 -4.0297 -4.0227 -3.9916 -3.9514 -3.9407 -3.9073 -3.8812 -3.8158 -3.8072 -3.7851 -3.7703 -3.7530 -3.7282 -3.6667 -3.6400 -3.6114 -3.5922 -3.5483 -3.5341 -3.4591 -3.4381 -3.3888 -3.3520 -3.3345 -3.3237 -3.2781 -3.2529 -3.2327 -3.1734 -3.1670 -3.1572 -3.1484 -2.9658 -2.7965 -2.5658 -2.4085 -2.0614 -1.7808 -1.4447 -0.6281 -0.2144 -0.0946 0.4005 0.8273 1.5092 1.9160 2.2457 2.7476 3.4558 3.6652 3.9685 4.2293 4.7002 4.8294 5.0741 5.3011 5.6329 5.6676 5.7402 5.9119 6.0604 6.3407 6.6959 6.7766 6.8965 7.0072 7.1595 7.3731 7.6538 7.7104 7.8625 8.1470 8.2429 8.4489 8.5554 8.7321 9.0667 9.1181 9.4339 9.4950 9.7321 9.8077 10.0210 10.1643 10.3088 -15.8088 -9.2498 -8.7204 -7.9192 -7.8797 -7.6803 -6.7436 -6.6181 -6.4805 -6.0366 -5.8561 -5.6139 -5.5853 -5.5597 -5.5189 -5.5072 -5.4364 -5.4109 -5.3621 -5.3557 -5.2291 -5.2232 -5.1812 -5.1593 -5.1041 -5.0804 -5.0585 -5.0337 -5.0137 -4.9778 -4.9093 -4.8828 -4.8595 -4.8194 -4.7379 -4.7133 -4.6979 -4.6765 -4.6136 -4.6038 -4.5309 -4.4650 -4.4439 -4.4058 -4.3963 -4.3849 -4.3732 -4.2762 -4.2610 -4.2102 -4.2013 -4.1942 -4.1671 -4.1524 -4.1305 -4.1163 -4.0798 -4.0439 -3.9998 -3.9725 -3.9550 -3.9272 -3.8779 -3.8503 -3.8322 -3.8064 -3.7782 -3.7576 -3.7087 -3.6601 -3.6409 -3.6197 -3.5906 -3.5467 -3.5346 -3.4851 -3.4251 -3.4212 -3.4062 -3.3404 -3.2935 -3.2737 -3.2543 -3.2105 -3.1753 -3.1582 -3.1459 -3.0852 -2.7534 -2.5399 -2.4722 -2.0689 -1.4285 -1.3298 -1.0713 -0.2635 0.1719 0.7431 1.0540 1.1248 2.1843 2.8199 3.3550 3.6028 3.7762 4.2554 4.3985 4.5486 4.6469 4.9960 5.1945 5.6858 5.7363 5.8967 6.2865 6.4387 6.5792 6.6461 6.6923 6.9151 7.2037 7.2974 7.5334 7.7675 8.0091 8.1302 8.2035 8.4597 8.5546 8.6948 8.8173 8.8826 9.0077 9.2370 9.3799 9.4649 9.4988 9.6534 9.9631 10.2460 -15.8088 -9.2487 -8.7232 -7.9186 -7.8798 -7.6789 -6.7432 -6.6189 -6.4804 -6.0358 -5.8553 -5.6136 -5.5857 -5.5593 -5.5188 -5.5061 -5.4359 -5.4106 -5.3624 -5.3555 -5.2281 -5.2245 -5.1806 -5.1591 -5.1048 -5.0809 -5.0587 -5.0348 -5.0138 -4.9792 -4.9085 -4.8828 -4.8598 -4.8190 -4.7387 -4.7142 -4.6964 -4.6769 -4.6123 -4.6038 -4.5320 -4.4670 -4.4438 -4.4062 -4.3965 -4.3846 -4.3738 -4.2768 -4.2608 -4.2099 -4.2010 -4.1931 -4.1668 -4.1522 -4.1302 -4.1159 -4.0815 -4.0426 -3.9998 -3.9721 -3.9545 -3.9278 -3.8791 -3.8509 -3.8317 -3.8063 -3.7789 -3.7568 -3.7090 -3.6607 -3.6413 -3.6186 -3.5909 -3.5465 -3.5343 -3.4851 -3.4251 -3.4212 -3.4063 -3.3415 -3.2942 -3.2746 -3.2546 -3.2111 -3.1741 -3.1572 -3.1463 -3.0852 -2.7533 -2.5380 -2.4719 -2.0683 -1.4293 -1.3293 -1.0700 -0.2638 0.1706 0.7443 1.0544 1.1243 2.1829 2.8211 3.3564 3.6027 3.7801 4.2532 4.3974 4.5490 4.6457 4.9962 5.1944 5.6835 5.7376 5.8946 6.2849 6.4384 6.5787 6.6456 6.6902 6.9156 7.2036 7.2977 7.5338 7.7682 8.0112 8.1278 8.2019 8.4647 8.5533 8.6955 8.8185 8.8825 9.0077 9.2383 9.3808 9.4670 9.4966 9.6543 9.9622 10.2464 -15.8152 -9.7032 -8.6566 -8.2556 -7.6998 -7.1867 -7.0553 -6.4797 -6.3073 -6.0668 -5.9313 -5.8526 -5.6893 -5.6476 -5.6213 -5.5690 -5.4673 -5.4287 -5.3947 -5.3580 -5.2931 -5.2608 -5.2561 -5.1587 -5.0866 -5.0322 -5.0101 -4.9821 -4.9464 -4.9316 -4.8525 -4.8092 -4.7812 -4.7572 -4.7076 -4.6893 -4.6413 -4.6140 -4.5512 -4.5217 -4.4929 -4.4708 -4.4432 -4.4119 -4.3737 -4.3462 -4.2757 -4.2699 -4.2634 -4.2523 -4.2097 -4.1738 -4.1423 -4.0986 -4.0820 -4.0306 -4.0222 -3.9913 -3.9507 -3.9409 -3.9063 -3.8808 -3.8147 -3.8066 -3.7851 -3.7709 -3.7533 -3.7288 -3.6676 -3.6418 -3.6115 -3.5921 -3.5467 -3.5337 -3.4604 -3.4383 -3.3881 -3.3516 -3.3339 -3.3232 -3.2773 -3.2528 -3.2324 -3.1751 -3.1675 -3.1576 -3.1483 -2.9650 -2.7969 -2.5663 -2.4085 -2.0631 -1.7823 -1.4439 -0.6282 -0.2134 -0.0951 0.4007 0.8253 1.5106 1.9060 2.2472 2.7490 3.4552 3.6750 3.9727 4.2200 4.7016 4.8306 5.0909 5.3017 5.6470 5.6613 5.7216 5.9183 6.0419 6.3430 6.6806 6.7686 6.9122 7.0188 7.1660 7.3828 7.6477 7.7249 7.8775 8.1276 8.2192 8.4626 8.5179 8.7936 8.9721 9.1308 9.3610 9.5781 9.7149 9.8614 10.0164 10.1860 10.3834 -15.8152 -9.7031 -8.6566 -8.2571 -7.6982 -7.1866 -7.0552 -6.4800 -6.3080 -6.0666 -5.9305 -5.8521 -5.6895 -5.6474 -5.6220 -5.5688 -5.4667 -5.4279 -5.3956 -5.3569 -5.2926 -5.2609 -5.2568 -5.1587 -5.0870 -5.0325 -5.0104 -4.9822 -4.9469 -4.9311 -4.8540 -4.8088 -4.7820 -4.7567 -4.7065 -4.6901 -4.6403 -4.6140 -4.5513 -4.5230 -4.4928 -4.4701 -4.4427 -4.4126 -4.3739 -4.3465 -4.2751 -4.2703 -4.2633 -4.2526 -4.2098 -4.1731 -4.1426 -4.0980 -4.0822 -4.0312 -4.0222 -3.9915 -3.9509 -3.9406 -3.9061 -3.8804 -3.8146 -3.8067 -3.7856 -3.7705 -3.7528 -3.7294 -3.6673 -3.6406 -3.6122 -3.5927 -3.5466 -3.5346 -3.4598 -3.4384 -3.3890 -3.3516 -3.3340 -3.3225 -3.2782 -3.2530 -3.2334 -3.1736 -3.1671 -3.1571 -3.1486 -2.9659 -2.7970 -2.5663 -2.4080 -2.0608 -1.7824 -1.4448 -0.6273 -0.2132 -0.0954 0.4003 0.8246 1.5109 1.9059 2.2490 2.7467 3.4569 3.6749 3.9734 4.2206 4.7009 4.8306 5.0895 5.3012 5.6462 5.6597 5.7220 5.9194 6.0425 6.3408 6.6789 6.7703 6.9125 7.0192 7.1650 7.3842 7.6481 7.7240 7.8777 8.1286 8.2196 8.4630 8.5161 8.7939 8.9732 9.1311 9.3589 9.5794 9.7166 9.8619 10.0170 10.1852 10.3834 -15.8295 -10.1899 -9.1908 -7.8740 -7.6832 -7.6039 -6.4421 -6.3766 -6.2868 -6.1511 -6.0557 -5.9867 -5.8814 -5.8412 -5.7072 -5.6532 -5.5753 -5.5327 -5.5257 -5.4920 -5.3722 -5.3425 -5.2667 -5.1163 -5.0581 -5.0396 -5.0100 -4.8933 -4.8122 -4.7982 -4.7355 -4.6892 -4.6135 -4.6066 -4.5887 -4.5699 -4.5577 -4.5266 -4.4979 -4.4836 -4.4663 -4.4504 -4.4108 -4.3974 -4.3570 -4.3052 -4.2921 -4.2699 -4.2340 -4.2218 -4.2164 -4.1228 -4.0969 -4.0472 -4.0453 -4.0210 -3.9385 -3.8788 -3.8301 -3.7925 -3.7393 -3.7231 -3.6959 -3.6555 -3.6481 -3.6270 -3.6098 -3.5870 -3.5707 -3.5527 -3.4635 -3.4452 -3.3985 -3.3865 -3.3655 -3.3507 -3.3380 -3.3319 -3.3175 -3.2451 -3.2418 -3.1986 -3.1614 -3.1503 -3.1411 -3.1181 -2.9428 -2.8754 -2.7194 -2.5302 -2.4531 -2.2181 -1.5920 -1.4511 -1.0433 -0.5078 0.0186 0.2260 0.6923 0.8552 1.3904 2.1582 2.8147 2.9728 3.2491 3.5010 3.6391 3.8819 4.0010 4.5509 4.7312 4.8439 5.0391 5.2022 5.6508 5.9683 6.1616 6.5683 6.7795 6.8612 7.1360 7.2801 7.6848 7.7480 7.8466 7.9535 8.1822 8.4126 8.5756 8.6680 9.0723 9.1139 9.3045 9.8381 9.8910 9.9971 10.1832 10.2209 10.3600 10.6075 -15.8251 -10.0636 -9.0538 -8.0146 -7.6209 -7.5101 -6.7721 -6.3003 -6.1588 -6.0640 -5.9973 -5.9380 -5.8742 -5.8536 -5.6899 -5.5989 -5.5607 -5.5285 -5.4778 -5.4659 -5.3539 -5.3059 -5.2430 -5.1651 -5.0591 -5.0526 -5.0086 -4.9137 -4.8521 -4.8368 -4.7729 -4.6890 -4.6571 -4.6510 -4.6269 -4.5823 -4.5716 -4.5535 -4.5305 -4.5200 -4.4630 -4.4370 -4.4157 -4.3764 -4.3735 -4.3038 -4.2964 -4.2652 -4.2606 -4.2297 -4.2234 -4.1370 -4.1323 -4.0825 -4.0537 -4.0284 -3.9261 -3.9234 -3.8502 -3.8316 -3.7683 -3.7589 -3.7368 -3.7228 -3.7067 -3.7060 -3.6610 -3.6392 -3.6286 -3.5612 -3.4832 -3.4710 -3.4606 -3.4462 -3.4123 -3.3908 -3.3810 -3.3594 -3.2814 -3.2676 -3.2587 -3.2400 -3.2123 -3.1525 -3.1255 -3.1115 -3.0421 -2.9994 -2.8021 -2.4231 -2.2637 -2.0345 -1.5939 -1.5164 -0.9583 -0.5844 -0.3660 -0.0755 0.8916 1.4179 1.8279 2.4144 2.5680 3.0872 3.4035 3.6659 3.6926 3.9297 4.4096 4.7823 4.8958 5.0119 5.2750 5.4170 5.8385 6.0125 6.3774 6.5588 6.8300 6.8637 6.9505 7.3870 7.5998 7.8471 7.9537 8.1604 8.2069 8.3863 8.4074 8.6444 8.9078 8.9798 9.2359 9.3117 9.4806 9.8313 9.8422 9.9251 10.0641 10.3004 -15.8152 -9.7031 -8.6566 -8.2562 -7.6988 -7.1865 -7.0549 -6.4800 -6.3085 -6.0667 -5.9301 -5.8517 -5.6886 -5.6475 -5.6217 -5.5687 -5.4652 -5.4279 -5.3948 -5.3569 -5.2927 -5.2610 -5.2567 -5.1585 -5.0872 -5.0336 -5.0105 -4.9828 -4.9470 -4.9314 -4.8541 -4.8093 -4.7821 -4.7565 -4.7060 -4.6907 -4.6420 -4.6145 -4.5517 -4.5222 -4.4940 -4.4707 -4.4437 -4.4127 -4.3738 -4.3469 -4.2756 -4.2716 -4.2636 -4.2532 -4.2085 -4.1729 -4.1427 -4.0974 -4.0822 -4.0309 -4.0218 -3.9917 -3.9511 -3.9408 -3.9066 -3.8807 -3.8146 -3.8065 -3.7854 -3.7709 -3.7527 -3.7294 -3.6670 -3.6404 -3.6122 -3.5930 -3.5470 -3.5348 -3.4596 -3.4380 -3.3885 -3.3511 -3.3341 -3.3227 -3.2784 -3.2533 -3.2336 -3.1732 -3.1671 -3.1568 -3.1488 -2.9660 -2.7966 -2.5656 -2.4076 -2.0605 -1.7820 -1.4453 -0.6267 -0.2122 -0.0943 0.3998 0.8281 1.5116 1.9120 2.2437 2.7455 3.4556 3.6680 3.9742 4.2245 4.6997 4.8280 5.0919 5.2771 5.6062 5.6861 5.7751 5.9086 6.0416 6.3727 6.6582 6.7945 6.8562 7.0240 7.1604 7.3622 7.5920 7.7361 8.0009 8.1311 8.2859 8.4136 8.5405 8.7636 8.9298 9.0375 9.4054 9.5403 9.7287 9.8427 10.0777 10.2268 10.4029 -15.8152 -9.7031 -8.6566 -8.2562 -7.6991 -7.1864 -7.0547 -6.4796 -6.3079 -6.0668 -5.9309 -5.8518 -5.6890 -5.6474 -5.6215 -5.5695 -5.4652 -5.4272 -5.3932 -5.3577 -5.2925 -5.2604 -5.2566 -5.1580 -5.0880 -5.0333 -5.0110 -4.9833 -4.9477 -4.9313 -4.8531 -4.8089 -4.7819 -4.7566 -4.7064 -4.6891 -4.6427 -4.6157 -4.5520 -4.5208 -4.4946 -4.4712 -4.4425 -4.4126 -4.3740 -4.3471 -4.2774 -4.2729 -4.2643 -4.2540 -4.2075 -4.1719 -4.1419 -4.0972 -4.0817 -4.0295 -4.0222 -3.9920 -3.9515 -3.9411 -3.9076 -3.8817 -3.8153 -3.8071 -3.7851 -3.7710 -3.7533 -3.7281 -3.6666 -3.6400 -3.6116 -3.5927 -3.5482 -3.5339 -3.4593 -3.4381 -3.3880 -3.3515 -3.3342 -3.3238 -3.2784 -3.2531 -3.2330 -3.1734 -3.1669 -3.1571 -3.1486 -2.9658 -2.7963 -2.5653 -2.4079 -2.0607 -1.7804 -1.4447 -0.6271 -0.2142 -0.0937 0.3992 0.8275 1.5102 1.9157 2.2459 2.7485 3.4535 3.6641 3.9740 4.2245 4.6986 4.8272 5.0913 5.2757 5.6073 5.6867 5.7759 5.9088 6.0409 6.3728 6.6589 6.7944 6.8554 7.0241 7.1620 7.3621 7.5938 7.7358 8.0002 8.1294 8.2870 8.4142 8.5431 8.7643 8.9271 9.0386 9.4047 9.5403 9.7274 9.8400 10.0765 10.2280 10.4050 -15.8073 -9.1870 -8.5993 -8.0795 -7.8298 -7.2334 -7.1914 -6.7380 -6.3673 -6.2419 -5.8891 -5.5855 -5.5395 -5.5016 -5.4844 -5.4474 -5.3844 -5.3729 -5.3092 -5.2776 -5.2588 -5.1833 -5.1661 -5.1617 -5.1383 -5.1056 -5.0754 -5.0709 -5.0181 -4.9811 -4.9483 -4.9236 -4.9040 -4.8437 -4.7841 -4.7494 -4.7293 -4.7111 -4.5748 -4.5318 -4.5237 -4.5170 -4.4522 -4.4388 -4.4313 -4.4286 -4.4185 -4.3342 -4.3083 -4.2422 -4.2344 -4.2319 -4.1416 -4.1400 -4.1113 -4.1015 -4.0651 -4.0209 -3.9894 -3.9623 -3.9501 -3.8841 -3.8747 -3.8399 -3.8238 -3.7746 -3.7381 -3.6732 -3.6621 -3.6509 -3.6331 -3.6204 -3.5876 -3.5666 -3.5289 -3.5069 -3.4181 -3.3490 -3.3235 -3.3148 -3.2989 -3.2872 -3.2669 -3.2579 -3.2385 -3.1862 -3.1407 -3.1108 -2.9502 -2.8312 -2.4348 -2.2171 -1.7718 -1.1613 -0.5592 -0.3965 0.6584 1.2296 1.4728 1.7518 2.0157 2.2922 2.5916 3.3434 3.4349 3.9863 4.2151 4.3902 4.8134 4.9573 5.1979 5.3440 5.8015 6.0437 6.1418 6.2606 6.5513 6.6958 6.9550 7.2204 7.3015 7.5950 7.7245 7.7843 8.0593 8.1730 8.3068 8.4506 8.8016 8.9346 9.0392 9.2011 9.3127 9.4881 9.6080 9.7362 9.9348 9.9586 10.1500 10.3544 -15.8073 -9.1868 -8.6001 -8.0792 -7.8298 -7.2332 -7.1913 -6.7382 -6.3673 -6.2416 -5.8889 -5.5852 -5.5394 -5.5024 -5.4849 -5.4464 -5.3838 -5.3723 -5.3085 -5.2786 -5.2591 -5.1831 -5.1662 -5.1619 -5.1385 -5.1050 -5.0764 -5.0714 -5.0172 -4.9804 -4.9486 -4.9237 -4.9043 -4.8437 -4.7843 -4.7496 -4.7289 -4.7120 -4.5749 -4.5319 -4.5235 -4.5168 -4.4522 -4.4380 -4.4319 -4.4287 -4.4189 -4.3356 -4.3076 -4.2422 -4.2346 -4.2313 -4.1427 -4.1404 -4.1115 -4.1006 -4.0631 -4.0211 -3.9897 -3.9622 -3.9508 -3.8851 -3.8750 -3.8407 -3.8228 -3.7737 -3.7387 -3.6734 -3.6626 -3.6515 -3.6332 -3.6201 -3.5877 -3.5660 -3.5281 -3.5070 -3.4181 -3.3492 -3.3236 -3.3147 -3.2990 -3.2878 -3.2666 -3.2573 -3.2383 -3.1868 -3.1408 -3.1107 -2.9503 -2.8309 -2.4338 -2.2179 -1.7714 -1.1597 -0.5611 -0.3961 0.6600 1.2265 1.4715 1.7514 2.0182 2.2936 2.5936 3.3445 3.4353 3.9829 4.2125 4.3907 4.8141 4.9587 5.1976 5.3437 5.8017 6.0416 6.1389 6.2611 6.5526 6.6955 6.9530 7.2204 7.3027 7.5962 7.7263 7.7847 8.0597 8.1729 8.3102 8.4490 8.8009 8.9333 9.0378 9.2016 9.3162 9.4886 9.6070 9.7335 9.9335 9.9582 10.1507 10.3558 -15.8073 -9.1870 -8.5997 -8.0793 -7.8299 -7.2334 -7.1913 -6.7381 -6.3676 -6.2415 -5.8891 -5.5862 -5.5390 -5.5025 -5.4843 -5.4474 -5.3847 -5.3736 -5.3097 -5.2781 -5.2587 -5.1836 -5.1662 -5.1609 -5.1381 -5.1062 -5.0757 -5.0704 -5.0174 -4.9803 -4.9480 -4.9234 -4.9037 -4.8435 -4.7845 -4.7491 -4.7292 -4.7107 -4.5746 -4.5321 -4.5233 -4.5165 -4.4521 -4.4387 -4.4309 -4.4286 -4.4177 -4.3335 -4.3088 -4.2415 -4.2345 -4.2320 -4.1415 -4.1398 -4.1112 -4.1013 -4.0661 -4.0217 -3.9890 -3.9629 -3.9503 -3.8841 -3.8748 -3.8391 -3.8238 -3.7749 -3.7379 -3.6733 -3.6620 -3.6508 -3.6326 -3.6205 -3.5876 -3.5669 -3.5294 -3.5074 -3.4181 -3.3490 -3.3234 -3.3147 -3.2988 -3.2865 -3.2669 -3.2583 -3.2386 -3.1866 -3.1408 -3.1109 -2.9502 -2.8312 -2.4353 -2.2168 -1.7721 -1.1619 -0.5595 -0.3959 0.6579 1.2292 1.4715 1.7481 2.0175 2.2967 2.5858 3.3433 3.4387 3.9904 4.2199 4.3892 4.8068 4.9517 5.1885 5.3648 5.8107 6.0743 6.0907 6.2719 6.6057 6.6266 6.9290 7.2415 7.3211 7.5748 7.6401 7.8693 8.1392 8.1841 8.2776 8.4624 8.7725 8.8933 9.0203 9.2130 9.3650 9.4100 9.6260 9.6997 9.9234 10.0011 10.1444 10.3069 -15.8123 -9.5076 -8.6113 -8.3364 -7.6038 -7.5559 -6.9992 -6.5213 -6.0306 -5.9223 -5.8805 -5.7620 -5.7054 -5.6983 -5.5964 -5.5224 -5.5034 -5.4668 -5.3570 -5.3555 -5.3013 -5.2488 -5.2437 -5.1640 -5.0944 -5.0363 -5.0311 -4.9736 -4.9575 -4.9500 -4.8762 -4.8340 -4.8005 -4.7373 -4.7328 -4.6769 -4.6687 -4.6561 -4.6184 -4.5707 -4.5690 -4.4639 -4.4279 -4.4141 -4.3790 -4.2937 -4.2553 -4.2285 -4.2266 -4.2059 -4.1860 -4.1780 -4.1765 -4.1100 -4.0725 -4.0648 -4.0527 -4.0316 -4.0264 -4.0062 -3.9795 -3.9475 -3.8920 -3.8529 -3.8122 -3.7761 -3.7720 -3.7617 -3.7480 -3.6517 -3.6365 -3.6249 -3.6164 -3.5844 -3.4980 -3.4667 -3.4531 -3.4399 -3.4063 -3.3546 -3.2533 -3.2528 -3.2090 -3.1997 -3.1354 -3.1220 -3.1013 -3.0509 -2.6483 -2.5164 -2.0928 -1.8573 -1.5742 -1.4876 -1.0405 -0.5507 -0.2826 0.1464 0.9038 1.6111 1.6954 2.7571 3.5525 3.7127 4.1104 4.3623 4.5346 4.5508 4.7915 5.0947 5.5380 5.5767 5.6871 5.9098 5.9654 6.1519 6.3392 6.4393 6.6788 7.0360 7.0514 7.2466 7.3603 7.6567 7.7757 7.9580 8.1408 8.2357 8.4244 8.5139 8.5699 8.7899 8.9838 9.1757 9.3651 9.4721 9.5816 9.6825 9.9370 10.2934 -15.8088 -9.2490 -8.7221 -7.9187 -7.8795 -7.6794 -6.7435 -6.6183 -6.4806 -6.0356 -5.8547 -5.6125 -5.5850 -5.5583 -5.5200 -5.5059 -5.4352 -5.4108 -5.3625 -5.3548 -5.2276 -5.2240 -5.1810 -5.1589 -5.1045 -5.0810 -5.0593 -5.0355 -5.0151 -4.9794 -4.9093 -4.8831 -4.8602 -4.8198 -4.7390 -4.7139 -4.6982 -4.6769 -4.6122 -4.6039 -4.5323 -4.4675 -4.4449 -4.4054 -4.3964 -4.3846 -4.3738 -4.2769 -4.2611 -4.2102 -4.2015 -4.1933 -4.1668 -4.1523 -4.1309 -4.1161 -4.0812 -4.0425 -3.9995 -3.9720 -3.9539 -3.9276 -3.8792 -3.8511 -3.8320 -3.8068 -3.7789 -3.7568 -3.7095 -3.6609 -3.6414 -3.6189 -3.5909 -3.5464 -3.5340 -3.4849 -3.4251 -3.4210 -3.4060 -3.3405 -3.2944 -3.2748 -3.2549 -3.2114 -3.1739 -3.1564 -3.1465 -3.0850 -2.7531 -2.5373 -2.4716 -2.0676 -1.4289 -1.3288 -1.0687 -0.2637 0.1705 0.7440 1.0552 1.1264 2.1832 2.8196 3.3602 3.6011 3.7770 4.2513 4.3914 4.5421 4.6720 4.9707 5.2046 5.6735 5.7567 5.8932 6.2679 6.4544 6.5391 6.5784 6.7608 6.9590 7.2173 7.2763 7.5838 7.7824 7.9950 8.1076 8.2550 8.3896 8.5304 8.5786 8.7645 8.9009 8.9967 9.3349 9.4116 9.4890 9.6096 9.6355 9.9881 10.3106</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="3500">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00292 0.38454 0.02666 0.01668 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.96529 0.53160 0.29698 -0.03462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.96532 0.54139 0.30575 -0.03460 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00056 0.83642 0.54702 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00059 0.83829 0.54862 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00013 1.01559 0.77501 0.42658 -0.00256 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00013 1.01574 0.77495 0.42625 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.96598 0.53943 0.30386 -0.03484 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.83315 0.28386 -0.00257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.83522 0.27871 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00029 1.03237 0.25471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00030 1.03259 0.25577 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00025 0.19957 -0.00741 -0.00443 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00025 0.20211 -0.00791 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00029 1.03234 0.25263 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00031 1.03231 0.25614 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.83101 0.27907 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00059 0.83683 0.54646 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00031 1.03239 0.25771 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00031 1.03265 0.25570 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03393 -0.01766 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03399 -0.01732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03390 -0.01778 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00013 1.01604 0.77268 0.42490 -0.00244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00026 0.20094 -0.00837 -0.00423 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="60"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="75"
                          units="nonsi2:ev.angstrom-1">0.005026 -0.000960 0.050134 0.037435 -0.018087 0.067974 -0.008942 0.028394 0.063034 -0.024901 -0.003880 0.061707 0.003645 0.003464 -0.094435 0.002041 -0.000155 -0.092263 0.034924 -0.011809 -0.115796 -0.026034 0.012908 -0.082231 0.062355 0.097008 -0.248406 -0.024330 -0.102317 -0.187157 -0.039557 0.055269 -0.378941 0.008581 -0.039601 0.246426 0.297334 -0.178230 0.796148 -0.368711 0.172111 -0.326325 -0.019195 -0.151450 -0.203028 0.246093 0.279748 -0.016968 0.894399 -1.142978 3.473241 -0.310987 -0.118042 -0.249835 0.189326 1.646816 -1.412130 -0.958503 -0.528208 -1.351149 0.004110 0.000487 0.053413 0.037990 -0.018444 0.069375 -0.008066 0.029457 0.064740 -0.024260 -0.004840 0.063002 0.007937 0.008251 -0.097634 0.001210 -0.005697 -0.094907 0.033428 -0.008950 -0.119907 -0.025293 0.012914 -0.088536 0.063334 0.098452 -0.225382 -0.027918 -0.105558 -0.167811 -0.039256 0.051925 -0.356671 0.012323 -0.036297 0.234155 0.279791 -0.150952 0.769363 -0.269121 0.112337 -0.177933 -0.022327 -0.062476 -0.115962 0.160670 0.225875 0.064151 0.788631 -1.045026 3.072401 -0.302155 -0.124720 -0.262038 0.164902 1.475999 -1.361367 -0.835931 -0.452737 -1.322452 0.000998 0.003525 0.058848 0.038402 -0.019239 0.069484 -0.005490 0.031031 0.065932 -0.022317 -0.008150 0.063348 0.019936 0.021845 -0.110140 -0.002271 -0.022119 -0.107401 0.027748 -0.001152 -0.135429 -0.022014 0.011425 -0.111381 0.064807 0.099847 -0.158954 -0.035904 -0.109922 -0.121803 -0.038803 0.045433 -0.290093 0.014765 -0.026285 0.185113 0.213420 -0.028403 0.646055 -0.020316 -0.039493 0.172031 -0.026869 0.182921 0.123576 -0.062359 0.072303 0.271782 0.569366 -0.775689 2.037641 -0.275088 -0.138753 -0.291425 0.110454 0.989482 -1.143856 -0.548466 -0.288605 -1.223329 -0.006208 0.007722 0.067583 0.035188 -0.017738 0.070035 -0.001825 0.031568 0.068546 -0.019890 -0.012718 0.066383 0.040644 0.049283 -0.132272 -0.011983 -0.052724 -0.134686 0.011303 0.015230 -0.164088 -0.013472 0.006375 -0.157611 0.065304 0.085023 -0.036094 -0.045218 -0.100736 -0.039193 -0.036323 0.023674 -0.149460 0.019109 -0.000466 0.102742 0.007233 0.526084 0.034167 0.354282 -0.253892 0.582370 0.000138 0.560356 0.487208 -0.383751 -0.205148 0.524576 0.339338 -0.377005 0.423337 -0.232012 -0.140978 -0.288678 0.039173 -0.064258 -0.402341 -0.161031 -0.079652 -0.922525 -0.007562 0.007694 0.068362 0.034486 -0.017897 0.069385 -0.000407 0.030411 0.068387 -0.018776 -0.014559 0.066755 0.047578 0.057274 -0.140382 -0.014593 -0.063339 -0.145187 0.005931 0.019817 -0.174059 -0.009714 0.003348 -0.173728 0.062065 0.074781 0.003242 -0.048751 -0.095372 -0.019047 -0.032758 0.016441 -0.108038 0.021989 0.009687 0.075779 -0.092113 0.823203 -0.316553 0.455963 -0.303271 0.650381 0.017563 0.655385 0.567976 -0.464397 -0.292184 0.565743 0.290042 -0.265644 0.060524 -0.220991 -0.136907 -0.271986 0.020931 -0.495443 -0.064228 -0.046488 -0.013427 -0.783328 -0.009277 0.009059 0.067958 0.033579 -0.016660 0.068536 0.001756 0.030616 0.068606 -0.016757 -0.015741 0.066708 0.053981 0.064804 -0.140626 -0.018294 -0.069866 -0.148764 0.000404 0.023790 -0.180483 -0.005487 0.000697 -0.173792 0.014887 0.031742 0.068954 -0.036189 -0.019584 0.018711 0.000524 -0.007783 -0.021188 0.016116 0.015267 0.058736 -0.145672 0.502237 -0.277815 0.342785 -0.140296 0.588980 0.013490 0.450684 0.537761 -0.344941 -0.144272 0.524199 0.317166 -0.236561 0.004439 -0.215536 -0.115944 -0.269948 -0.000869 -0.395355 -0.162062 -0.001666 0.033166 -0.698908 -0.015226 0.012863 0.065489 0.029738 -0.013862 0.064145 0.006904 0.031045 0.067959 -0.012134 -0.020035 0.065422 0.071359 0.087586 -0.145794 -0.031375 -0.090490 -0.162143 -0.017539 0.036064 -0.203968 0.006964 -0.008191 -0.176388 -0.112839 -0.084290 0.225567 0.007300 0.199652 0.079240 0.083587 -0.068499 0.196205 -0.005021 0.028704 0.010011 -0.428920 -0.465593 -0.367224 0.031051 0.380359 0.422630 0.011551 -0.154726 0.458652 -0.002588 0.255124 0.414468 0.377376 -0.165438 -0.166352 -0.183690 -0.043741 -0.270505 -0.085621 -0.127092 -0.351980 0.269121 0.210562 -0.225435 -0.017179 0.014156 0.065291 0.028213 -0.012968 0.063339 0.007535 0.031562 0.068225 -0.011721 -0.020787 0.065621 0.075019 0.093840 -0.147423 -0.035460 -0.095472 -0.165491 -0.022687 0.039636 -0.210053 0.009712 -0.010147 -0.176829 -0.141796 -0.108751 0.257713 0.017043 0.253186 0.079910 0.100580 -0.080051 0.242632 -0.012451 0.030829 -0.001145 -0.534922 -0.708835 -0.446288 -0.047161 0.524460 0.385572 0.021634 -0.314111 0.441708 0.089428 0.352899 0.388489 0.386664 -0.164091 -0.211322 -0.171915 -0.023782 -0.270827 -0.112189 -0.064623 -0.376967 0.371652 0.263050 -0.052155 -0.019986 0.015651 0.067169 0.026809 -0.012199 0.059772 0.012149 0.030155 0.069281 -0.008553 -0.024234 0.064378 0.072580 0.086151 -0.118276 -0.040844 -0.088243 -0.131008 -0.022760 0.028201 -0.184993 0.014472 -0.001407 -0.165013 -0.141353 -0.086379 0.180630 0.029162 0.227821 0.090461 0.085463 -0.047617 0.229894 -0.015723 0.008224 0.061549 -0.275436 -0.462941 -0.271076 -0.130823 0.299136 0.194736 -0.102435 -0.225151 0.333421 0.200851 0.212093 0.221608 0.376322 -0.154604 -0.217011 -0.177622 -0.002839 -0.088117 -0.186880 -0.008602 -0.260730 0.304607 0.206787 -0.136676 -0.024979 0.018246 0.071780 0.024215 -0.010635 0.051540 0.019952 0.028222 0.070681 -0.004537 -0.030144 0.062673 0.067037 0.072245 -0.063270 -0.050131 -0.075121 -0.065627 -0.024840 0.008320 -0.138132 0.024150 0.015886 -0.141583 -0.165102 -0.054668 -0.033241 0.045881 0.160040 0.069442 0.045845 0.021792 0.199465 -0.021480 -0.031748 0.158128 0.223854 -0.003217 0.094354 -0.359012 -0.135288 -0.192869 -0.321808 -0.078498 0.135221 0.462449 -0.167382 -0.140350 0.371934 -0.136272 -0.214871 -0.117856 0.070051 0.247251 -0.348215 0.247687 0.062622 0.152642 0.080481 -0.233212 -0.026405 0.020500 0.073383 0.023342 -0.010061 0.049425 0.023327 0.027707 0.070694 -0.002114 -0.032271 0.063906 0.063864 0.059863 -0.017369 -0.042357 -0.070801 -0.007278 -0.023192 0.009329 -0.098001 0.009962 0.027519 -0.137094 -0.067228 0.016574 -0.053587 0.010382 0.031370 0.031577 -0.025690 0.044272 0.107098 0.003257 -0.018858 0.139521 0.118988 -0.012089 0.055841 -0.139951 -0.023016 -0.273481 -0.154912 0.027874 0.055882 0.006350 -0.159704 -0.157771 0.369858 -0.124215 -0.209544 -0.022315 0.068327 0.367010 -0.217977 0.095145 0.042082 0.092809 0.022534 -0.102294 -0.027578 0.022267 0.074278 0.022476 -0.009393 0.047100 0.026055 0.027231 0.069982 -0.000200 -0.033844 0.064404 0.061304 0.050490 0.018231 -0.036679 -0.067611 0.037325 -0.022284 0.010259 -0.066924 -0.001099 0.036961 -0.134636 0.018458 0.076628 -0.069604 -0.015358 -0.078207 -0.003694 -0.080818 0.059610 0.029427 0.019535 -0.009962 0.119365 0.038232 -0.015156 0.024811 0.038955 0.082262 -0.342526 0.002050 0.106525 -0.014586 -0.372890 -0.171281 -0.198514 0.363084 -0.116318 -0.186905 0.072265 0.079673 0.476753 -0.125169 -0.019605 0.043675 0.019660 -0.030530 0.012037 -0.029881 0.022598 0.072798 0.020915 -0.009383 0.048272 0.027506 0.026139 0.069711 -0.000181 -0.035520 0.066629 0.065444 0.047785 0.046622 -0.030704 -0.074207 0.065475 -0.028587 0.018944 -0.056092 -0.018325 0.039920 -0.121532 0.035360 0.069318 -0.069567 -0.027874 -0.064666 -0.031843 -0.051364 0.021124 -0.028391 0.016441 0.008192 0.020577 -0.029074 0.003148 0.021928 -0.149145 0.166639 -0.277384 0.056775 -0.111091 -0.027230 -0.116444 0.074271 -0.035407 0.356831 -0.088518 -0.137700 0.005491 -0.039663 0.256987 -0.072308 -0.076348 0.049953 -0.030876 0.001321 0.066194 -0.033543 0.023285 0.069714 0.018169 -0.008916 0.048301 0.028478 0.025034 0.068118 -0.000870 -0.037126 0.067939 0.068273 0.044870 0.075540 -0.025143 -0.080259 0.093923 -0.035699 0.028601 -0.046113 -0.037531 0.042882 -0.109317 0.058062 0.059242 -0.070802 -0.041555 -0.051814 -0.067261 -0.021427 -0.019310 -0.089374 0.005566 0.028205 -0.099887 -0.105891 0.026274 0.021804 -0.345977 0.261490 -0.187513 0.129357 -0.375780 -0.058765 0.145170 0.330748 0.127419 0.352258 -0.061696 -0.047048 -0.032565 -0.144011 0.015299 -0.020623 -0.138851 0.057733 -0.104509 0.047133 0.130289 -0.035479 0.025949 0.068134 0.016231 -0.005570 0.050614 0.030935 0.025372 0.068322 0.000651 -0.035700 0.069386 0.070450 0.046099 0.082007 -0.020233 -0.080776 0.093441 -0.038712 0.038587 -0.058471 -0.045065 0.045705 -0.112658 0.045860 0.031197 -0.070178 -0.033379 -0.014078 -0.071669 0.009725 -0.031846 -0.084034 -0.016698 0.032457 -0.104989 -0.064734 0.048742 0.091324 -0.197313 0.038451 -0.131554 0.024724 -0.155808 -0.068824 0.048625 0.272447 0.143139 0.336261 -0.085894 -0.054712 -0.048991 -0.154494 -0.013691 -0.021652 -0.139883 0.020089 -0.061206 0.099045 0.084323 -0.041028 0.025829 0.059403 0.010784 -0.003389 0.051313 0.035778 0.019761 0.064571 0.003342 -0.037897 0.068672 0.074568 0.043167 0.092361 -0.008936 -0.088266 0.087262 -0.046488 0.058796 -0.097156 -0.064382 0.045763 -0.126550 0.017867 -0.037882 -0.085064 -0.019466 0.061634 -0.103087 0.086964 -0.067013 -0.073941 -0.074087 0.037936 -0.123710 0.033765 0.096741 0.257269 0.182225 -0.456477 0.073881 -0.223576 0.351237 -0.083664 -0.175328 0.147249 0.170484 0.257837 -0.043615 0.017046 -0.062802 -0.184826 -0.123317 -0.021551 -0.156919 -0.090649 0.034515 0.188170 -0.035122 -0.041541 0.026447 0.056747 0.009843 -0.001876 0.051309 0.038528 0.018699 0.063728 0.005495 -0.038066 0.067972 0.076644 0.040347 0.085008 -0.000044 -0.088838 0.072411 -0.050825 0.070191 -0.125308 -0.067763 0.048010 -0.154191 0.030214 -0.044877 -0.003255 -0.021551 0.036266 -0.064079 0.067265 -0.044117 -0.021317 -0.065511 0.027922 -0.122547 -0.052396 0.056080 0.187073 0.194546 -0.347799 0.135697 -0.168666 0.278495 -0.069363 -0.157282 0.086481 0.135478 0.204162 -0.072627 0.043555 -0.022909 -0.097101 -0.242340 -0.039157 -0.132337 -0.106697 0.060948 0.178699 0.010119 -0.043213 0.026675 0.054028 0.007780 -0.000851 0.050691 0.039105 0.017846 0.062425 0.005601 -0.038221 0.066627 0.076916 0.037985 0.078249 0.005703 -0.089547 0.059722 -0.056006 0.079722 -0.149314 -0.071871 0.049483 -0.177259 0.038068 -0.051451 0.058940 -0.022574 0.015430 -0.035948 0.050644 -0.027204 0.019138 -0.057453 0.016602 -0.122758 -0.122844 0.025545 0.138580 0.205842 -0.269633 0.189616 -0.129602 0.230508 -0.057274 -0.135022 0.036636 0.105601 0.178517 -0.084918 0.072147 0.003566 -0.031732 -0.336614 -0.054811 -0.113845 -0.120130 0.081656 0.170970 0.043531 -0.046359 0.027754 0.049212 0.003817 0.002021 0.050075 0.039549 0.017450 0.060442 0.005101 -0.037349 0.064361 0.077352 0.034237 0.064699 0.017438 -0.090339 0.033998 -0.067526 0.101706 -0.200150 -0.080441 0.052985 -0.224410 0.052849 -0.065167 0.178415 -0.025767 -0.025364 0.008316 0.020170 0.007891 0.097316 -0.046675 0.001991 -0.124921 -0.258911 -0.040954 0.049500 0.250165 -0.112011 0.314251 -0.034724 0.147272 -0.032110 -0.090985 -0.058625 0.045292 0.101659 -0.135418 0.127658 0.045192 0.093495 -0.520223 -0.087011 -0.077844 -0.147225 0.125110 0.156267 0.105504 -0.044926 0.027670 0.050942 0.005718 0.000962 0.049547 0.039236 0.018049 0.060601 0.005290 -0.037438 0.064724 0.076971 0.036637 0.071026 0.011017 -0.089415 0.046838 -0.061462 0.090196 -0.173633 -0.076018 0.051601 -0.200171 0.043464 -0.057750 0.117735 -0.025039 -0.003958 -0.014790 0.035649 -0.009503 0.056880 -0.051839 0.010439 -0.124419 -0.188702 -0.007523 0.093491 0.225214 -0.192851 0.248001 -0.085397 0.189826 -0.044638 -0.114731 -0.008551 0.077484 0.149161 -0.115425 0.105937 0.024860 0.028339 -0.424610 -0.070067 -0.096142 -0.133681 0.101601 0.164835 0.072734 -0.044535 0.026949 0.052018 0.005747 0.000399 0.048653 0.039694 0.018121 0.060868 0.005064 -0.038805 0.063399 0.072536 0.029037 0.066487 0.013151 -0.081475 0.048829 -0.064711 0.079073 -0.171830 -0.070129 0.056252 -0.189331 0.022823 -0.046564 0.101874 -0.015389 -0.016112 0.035477 0.009949 0.003279 0.066930 -0.027882 -0.000724 -0.106248 -0.118869 0.060776 0.094049 0.074410 -0.075255 0.114295 -0.013229 0.059935 -0.063339 -0.008399 -0.027369 0.028235 0.137290 -0.110221 0.087633 0.014174 0.060413 -0.374662 -0.053284 -0.067604 -0.049005 0.021590 0.069895 0.085667 -0.042740 0.027219 0.055364 0.006592 0.001286 0.047261 0.040913 0.020789 0.061643 0.004741 -0.039441 0.060477 0.061440 0.012074 0.053488 0.019138 -0.058818 0.052149 -0.071943 0.055149 -0.169166 -0.055814 0.069813 -0.163575 -0.024512 -0.017930 0.066346 0.007447 -0.052839 0.146511 -0.045583 0.036823 0.091564 0.030314 -0.023557 -0.056344 0.016705 0.214971 0.096069 -0.294044 0.245506 -0.265551 0.153522 -0.266366 -0.098428 0.254647 -0.075409 -0.079602 0.109623 -0.131606 0.015960 -0.006166 0.146232 -0.266844 0.007207 0.041575 0.173711 -0.171486 -0.205471 0.178969 -0.042774 0.027300 0.054484 0.006818 0.001144 0.047904 0.041195 0.020013 0.061518 0.005486 -0.039185 0.061596 0.065437 0.017419 0.058026 0.017943 -0.065740 0.051728 -0.069229 0.062416 -0.169387 -0.059494 0.065867 -0.170931 -0.010836 -0.027210 0.077300 0.001595 -0.039915 0.114330 -0.028745 0.027779 0.085563 0.015985 -0.014874 -0.072337 -0.018779 0.167883 0.095656 -0.178349 0.141233 -0.140214 0.103462 -0.165848 -0.088170 0.176560 -0.057561 -0.049549 0.098877 -0.129399 0.037174 0.000221 0.119073 -0.298164 -0.014520 0.001284 0.102451 -0.110853 -0.111679 0.141022 -0.042906 0.027250 0.056198 0.006589 0.000915 0.047056 0.041432 0.020993 0.061786 0.004933 -0.040230 0.060618 0.050527 0.008006 0.062462 0.018970 -0.048499 0.063005 -0.061104 0.046945 -0.150371 -0.058651 0.061956 -0.128409 -0.017810 0.009343 0.012160 -0.006625 -0.028058 0.060254 -0.045435 0.017765 0.060572 0.024678 -0.015539 -0.019320 0.046094 0.026402 0.143765 -0.006234 0.049372 -0.179336 0.022866 0.013893 -0.094221 -0.042422 -0.054524 -0.094547 0.088906 -0.099012 -0.045114 -0.017377 0.108531 -0.098031 0.037245 0.012270 0.071873 -0.043678 -0.117778 0.109602 -0.043008 0.027454 0.057514 0.006405 0.001008 0.046752 0.041519 0.021910 0.062070 0.004477 -0.040650 0.060163 0.040321 0.001887 0.064717 0.019602 -0.036568 0.069916 -0.055537 0.037283 -0.138575 -0.058149 0.059616 -0.100748 -0.021845 0.036650 -0.032412 -0.013570 -0.020973 0.021126 -0.054472 0.011735 0.045618 0.034399 -0.014475 0.014932 0.093576 -0.060168 0.180009 0.112517 -0.016167 -0.204912 -0.032100 0.138271 -0.100019 -0.192036 -0.053388 -0.124338 0.077529 -0.095209 -0.098995 -0.029577 0.102436 0.036347 0.071070 0.020050 0.053339 -0.001121 -0.120700 0.087497 -0.041612 0.027308 0.055559 0.008119 0.000218 0.044574 0.042806 0.023251 0.060214 0.004652 -0.041833 0.058049 0.030875 -0.005478 0.071200 0.022735 -0.025752 0.075542 -0.046641 0.033276 -0.136429 -0.063512 0.053800 -0.068377 -0.009705 0.050792 -0.048192 -0.014417 -0.007093 -0.019358 -0.042523 -0.002975 0.003172 0.020366 -0.001901 -0.000208 0.034466 -0.076252 0.114183 0.021892 -0.037899 -0.040165 -0.038209 0.051991 -0.090713 -0.041034 0.016249 -0.089444 0.053011 -0.061508 -0.093232 -0.031160 0.030996 -0.004948 0.032114 -0.023412 0.049529 0.057778 -0.003780 0.059045 -0.042374 0.027467 0.055890 0.007710 -0.000241 0.044593 0.042060 0.024761 0.060741 0.002774 -0.042754 0.058143 0.020198 -0.011897 0.078468 0.023501 -0.015556 0.082208 -0.040400 0.029801 -0.133045 -0.069936 0.048830 -0.038090 -0.000485 0.064237 -0.070565 -0.019084 0.001142 -0.056155 -0.036717 -0.014363 -0.038894 0.006054 0.004614 -0.020148 -0.022472 -0.091234 0.061603 -0.061512 -0.045255 0.110166 -0.045112 -0.025089 -0.080398 0.096600 0.085811 -0.052524 0.062320 -0.033765 -0.107857 -0.035314 -0.035578 -0.036688 -0.003728 -0.061825 0.046005 0.115916 0.090895 0.036547 -0.040307 0.027125 0.055221 0.008744 -0.000629 0.044948 0.042846 0.025015 0.061502 0.003441 -0.043233 0.058394 0.016357 -0.017156 0.074421 0.025531 -0.010782 0.072493 -0.036930 0.036423 -0.160303 -0.072675 0.047617 -0.034988 -0.006752 -0.002904 0.001916 0.015613 0.010500 -0.007086 -0.016883 0.002417 -0.052634 -0.041483 0.028407 -0.012286 -0.032871 -0.007875 0.030649 -0.018660 -0.007651 0.066600 0.008431 -0.023559 -0.075380 0.057319 0.020252 -0.065879 0.039788 -0.027185 -0.097917 -0.016970 -0.034656 0.000465 -0.009513 -0.098239 0.037145 0.074975 0.076110 0.002719 -0.039287 0.026687 0.054452 0.008862 -0.001050 0.045285 0.042768 0.025214 0.062166 0.003183 -0.043748 0.058564 0.012004 -0.022055 0.070722 0.026587 -0.006453 0.063706 -0.034600 0.042605 -0.185537 -0.075854 0.046365 -0.032695 -0.014478 -0.065756 0.063574 0.045577 0.021251 0.029865 -0.005153 0.014484 -0.063737 -0.084700 0.049964 -0.006155 -0.037815 0.056935 0.011897 0.016961 0.025756 0.032921 0.053512 -0.024554 -0.073634 0.017675 -0.039508 -0.077083 0.037103 -0.004756 -0.088644 0.000049 -0.032542 0.033602 -0.014090 -0.132316 0.027929 0.041696 0.063479 -0.027200 -0.038271 0.025920 0.051908 0.008198 -0.001734 0.045481 0.041877 0.025600 0.062884 0.001757 -0.044825 0.058282 0.001907 -0.032049 0.061823 0.027920 0.002913 0.044633 -0.030357 0.055891 -0.240202 -0.082835 0.043645 -0.030082 -0.027298 -0.186476 0.172058 0.105433 0.053218 0.096218 0.024231 0.038694 -0.102190 -0.167095 0.089489 0.009193 -0.044518 0.188992 -0.046016 0.088035 0.087198 -0.021500 0.143310 -0.022182 -0.055775 -0.069560 -0.163886 -0.098368 0.014288 0.026674 -0.023248 0.038195 -0.025927 0.099969 -0.020679 -0.201774 0.004305 -0.014541 0.040618 -0.089376 -0.039355 0.027058 0.053316 0.008294 -0.000657 0.044856 0.042124 0.025905 0.061834 0.002417 -0.043435 0.057940 0.008850 -0.024265 0.067744 0.026562 -0.003299 0.057837 -0.033819 0.046823 -0.201121 -0.078234 0.046231 -0.032328 -0.017947 -0.096869 0.094813 0.061679 0.029803 0.050008 0.002019 0.022836 -0.073364 -0.107729 0.061101 -0.002779 -0.044173 0.099179 -0.001130 0.037105 0.044247 0.016304 0.077607 -0.021152 -0.072922 -0.007322 -0.073784 -0.082278 0.045123 -0.015629 -0.066918 0.009707 -0.030410 0.051698 -0.016878 -0.151060 0.021343 0.023969 0.057376 -0.044853 -0.039345 0.026600 0.052319 0.007495 -0.001048 0.044336 0.042052 0.025907 0.062942 0.001791 -0.044586 0.058148 0.000463 -0.025205 0.052960 0.019872 0.006168 0.045682 -0.032863 0.042035 -0.182137 -0.074854 0.043320 -0.025982 -0.023810 -0.041619 0.077260 0.003622 0.010067 0.039641 0.007382 0.018885 -0.057338 -0.055556 0.030506 -0.011733 0.026586 0.014516 0.018415 0.039477 0.039154 0.013906 0.027085 -0.049176 -0.046404 -0.021244 -0.025825 -0.073312 0.044114 0.006635 -0.004128 -0.004569 -0.013093 0.045830 0.015518 -0.072152 -0.024382 0.016782 0.008912 -0.086023 -0.038131 0.027471 0.051180 0.008096 -0.000105 0.043739 0.043206 0.027242 0.063394 0.002443 -0.044320 0.057967 -0.005327 -0.024828 0.039782 0.015682 0.015409 0.034494 -0.030926 0.039533 -0.167016 -0.070866 0.042214 -0.021064 -0.022006 0.008602 0.058173 -0.041487 -0.003710 0.031046 0.012533 0.017904 -0.043364 -0.011297 0.004458 -0.020709 0.095942 -0.055596 0.027069 0.043868 0.035138 0.012171 -0.015239 -0.064961 -0.022334 -0.030456 0.017866 -0.057322 0.002372 -0.003499 0.052705 -0.015308 0.002303 0.040229 0.043521 -0.012487 -0.059886 0.013379 -0.028634 -0.120254 -0.037081 0.027068 0.051441 0.008338 0.000108 0.044603 0.043266 0.027301 0.063732 0.002627 -0.043825 0.058077 -0.014882 -0.018583 0.029476 0.005185 0.024366 0.029009 -0.028518 0.031077 -0.149956 -0.061335 0.037955 -0.009549 -0.008930 0.035700 0.009974 -0.045742 -0.007745 0.017763 0.001622 0.014060 -0.039283 0.008805 -0.008751 -0.020110 0.024782 -0.014448 -0.001578 -0.027701 -0.005711 -0.008754 0.033945 -0.030265 -0.002255 0.054954 -0.037522 -0.031310 -0.011494 0.001042 0.031098 -0.019879 -0.020868 0.021702 0.043948 0.013673 -0.015636 0.028092 -0.024629 -0.078445 -0.036470 0.027140 0.051776 0.008642 0.000455 0.045159 0.043472 0.027571 0.064198 0.002888 -0.043370 0.058481 -0.018266 -0.015960 0.025461 0.001485 0.028038 0.026842 -0.027504 0.028217 -0.143309 -0.057574 0.036603 -0.005010 -0.003944 0.045084 -0.008543 -0.048107 -0.008844 0.013356 -0.002607 0.011528 -0.037319 0.014288 -0.012317 -0.019355 -0.002845 0.000052 -0.012174 -0.055759 -0.023100 -0.014946 0.052762 -0.019431 0.000282 0.085802 -0.057550 -0.020288 -0.014162 0.003977 0.020872 -0.021732 -0.029146 0.015077 0.044990 0.023670 0.001946 0.034640 -0.022615 -0.062506 -0.037223 0.026294 0.051111 0.007678 -0.000023 0.045229 0.042697 0.026616 0.063073 0.002184 -0.044004 0.057967 -0.028044 -0.007942 0.017188 -0.008353 0.030620 0.018350 -0.024386 0.026482 -0.150191 -0.050986 0.030029 0.000282 -0.000722 -0.001245 -0.022275 -0.003441 0.009339 -0.013776 -0.011774 0.002471 -0.012691 -0.017895 0.009045 0.003575 -0.009975 -0.042696 -0.019804 0.036906 -0.003942 -0.004054 0.043361 0.003405 0.000882 -0.007649 -0.027147 -0.013405 -0.004002 0.010366 0.015243 -0.006918 -0.019614 0.022667 0.041607 -0.002568 -0.031246 0.036937 -0.025486 -0.028127 -0.037430 0.026374 0.050967 0.007380 0.000202 0.045433 0.042448 0.026659 0.062835 0.001970 -0.043825 0.057912 -0.031646 -0.004488 0.013879 -0.011985 0.031995 0.015082 -0.023169 0.026252 -0.152749 -0.048474 0.027996 0.002323 0.000223 -0.019017 -0.027513 0.013312 0.017515 -0.022481 -0.012816 -0.003636 -0.003259 -0.030543 0.016840 0.010616 -0.011676 -0.058454 -0.022311 0.072088 0.001859 0.001158 0.041541 0.012073 -0.000110 -0.043707 -0.017016 -0.010158 -0.004517 0.012483 0.011445 -0.001510 -0.015715 0.025604 0.040327 -0.011945 -0.043400 0.038183 -0.026153 -0.015274 -0.037104 0.026235 0.050744 0.007709 0.000696 0.044728 0.042925 0.026571 0.062691 0.002301 -0.043625 0.058210 -0.035465 0.001210 0.004335 -0.016289 0.032495 0.002196 -0.024415 0.028334 -0.158304 -0.045257 0.026363 -0.003806 -0.004126 -0.023309 -0.025963 0.025661 0.013181 -0.016697 -0.006038 -0.004006 0.022621 -0.019634 0.005782 0.002773 0.030924 0.027005 -0.026409 -0.001486 -0.017114 0.006780 0.004830 -0.035609 0.011514 0.034153 0.002032 0.003643 -0.001760 -0.001454 -0.008374 0.017267 -0.012246 -0.017900 0.017810 -0.025634 -0.005214 0.007994 -0.026907 -0.007571 -0.037223 0.026224 0.051070 0.007592 0.000746 0.044938 0.042817 0.026563 0.063034 0.002189 -0.043599 0.058501 -0.035900 0.001605 0.003794 -0.016714 0.032567 0.001413 -0.024658 0.028517 -0.158496 -0.045178 0.026258 -0.004070 -0.004285 -0.023597 -0.025911 0.025586 0.013208 -0.016157 -0.006111 -0.003874 0.023681 -0.018399 0.003696 0.002183 0.034037 0.031912 -0.026856 -0.005967 -0.018243 0.007260 0.002850 -0.039251 0.011569 0.039830 0.003793 0.007131 -0.001296 -0.000320 -0.013307 0.018201 -0.012174 -0.020626 0.016472 -0.027003 -0.002210 0.006158 -0.027027 -0.006941 -0.037415 0.025754 0.050986 0.007179 0.000517 0.043330 0.042643 0.025871 0.062786 0.002223 -0.043972 0.058686 -0.036372 -0.000601 -0.002455 -0.014679 0.032000 -0.005962 -0.027110 0.031295 -0.160820 -0.049370 0.027313 -0.015446 -0.001800 0.005495 -0.002235 -0.001822 -0.005925 -0.010866 0.000356 -0.003892 0.018124 0.018427 -0.015739 0.003681 0.020353 -0.002857 -0.024754 0.013746 -0.010748 0.004602 0.009776 -0.008440 0.002644 0.014982 -0.009493 0.001355 0.004674 -0.009241 -0.021830 0.033720 -0.014675 -0.008099 0.001095 -0.005133 -0.005344 -0.000607 -0.017530 0.011617 -0.037443 0.026020 0.051001 0.007090 0.000865 0.042785 0.042643 0.026058 0.062726 0.002293 -0.043682 0.058768 -0.036499 -0.000904 -0.004471 -0.014008 0.032220 -0.008357 -0.027919 0.032642 -0.161520 -0.050721 0.028103 -0.019292 -0.000282 0.016046 0.007141 -0.012701 -0.012498 -0.009289 0.001755 -0.003624 0.016473 0.032784 -0.022977 0.003483 0.016756 -0.014738 -0.024811 0.020876 -0.008041 0.003583 0.012084 -0.000080 -0.001462 0.004893 -0.013624 -0.001426 0.005702 -0.014757 -0.023074 0.039070 -0.015313 -0.003773 -0.003866 0.002375 -0.006364 -0.002509 -0.014092 0.017878 -0.037408 0.025674 0.050574 0.007049 0.000487 0.041860 0.042803 0.025578 0.061726 0.002577 -0.044115 0.057689 -0.034981 -0.003484 -0.004201 -0.012821 0.030656 -0.005959 -0.028654 0.032247 -0.172046 -0.052957 0.029788 -0.022188 0.004289 -0.007660 0.011311 0.007181 -0.006003 0.003752 0.004752 -0.005212 0.000077 0.011048 -0.008100 -0.000978 0.012454 -0.018322 -0.017544 0.016217 -0.020261 -0.014813 0.004102 0.001770 0.003757 0.009504 -0.007820 0.007860 0.014381 -0.010404 -0.007815 0.028408 -0.014269 -0.005280 0.002688 0.008199 -0.002540 -0.000630 -0.008750 0.014757 -0.037159 0.025634 0.051175 0.007232 0.000431 0.042171 0.043097 0.025452 0.061963 0.002962 -0.044179 0.057899 -0.033826 -0.004890 -0.002986 -0.011951 0.029841 -0.003349 -0.028894 0.032128 -0.177972 -0.054115 0.031046 -0.023026 0.008525 -0.022898 0.014987 0.020026 -0.000507 0.011627 0.006579 -0.005307 -0.010034 0.000981 0.000247 -0.003560 0.010065 -0.021208 -0.012976 0.012177 -0.026834 -0.026980 -0.002118 0.005135 0.007369 0.012183 -0.003495 0.013065 0.014173 -0.013816 -0.008317 0.022081 -0.013453 -0.005360 0.007084 0.012143 0.000656 0.000899 -0.005469 0.013649 -0.036168 0.025257 0.051196 0.008094 0.000029 0.041493 0.044187 0.024913 0.061271 0.004223 -0.044626 0.057099 -0.030969 -0.007966 -0.002012 -0.009687 0.027948 0.000403 -0.028914 0.031581 -0.191341 -0.055901 0.033284 -0.026083 0.015285 -0.053844 0.020210 0.045236 0.008733 0.026258 0.011789 -0.006937 -0.029865 -0.021992 0.020003 -0.008844 0.006078 -0.022838 -0.000764 0.005492 -0.040013 -0.052580 -0.013450 0.008684 0.011691 0.020862 0.002974 0.021405 0.005425 -0.016203 0.010677 0.009628 -0.011869 -0.006451 0.016610 0.019925 0.006033 0.004171 0.000965 0.010205 -0.036269 0.025288 0.051760 0.007926 0.000095 0.041642 0.044078 0.024877 0.061390 0.004204 -0.044611 0.057173 -0.030448 -0.008806 -0.002832 -0.009447 0.027572 0.000347 -0.028803 0.030706 -0.190988 -0.056531 0.033963 -0.026932 0.016083 -0.048533 0.017346 0.040481 0.005472 0.024401 0.014372 -0.007774 -0.032881 -0.018137 0.018092 -0.010064 0.004141 -0.022727 0.003702 0.006771 -0.034641 -0.044831 -0.009926 0.003542 0.011968 0.017632 0.003286 0.023318 0.006803 -0.015244 0.007528 0.008688 -0.010039 -0.007095 0.015680 0.015791 0.005204 0.002701 0.003690 0.009844 -0.036085 0.024563 0.052866 0.007951 -0.000562 0.041374 0.044288 0.023937 0.061258 0.004669 -0.045423 0.056865 -0.028408 -0.012067 -0.006272 -0.008239 0.025662 -0.000904 -0.027911 0.027221 -0.190225 -0.057795 0.035084 -0.030142 0.019345 -0.033390 0.010420 0.024818 -0.006835 0.018884 0.023817 -0.010131 -0.044559 -0.003760 0.013032 -0.015132 -0.004436 -0.015331 0.015186 0.004756 -0.017297 -0.026252 -0.005454 -0.010292 0.011615 0.005355 0.004558 0.027474 0.019711 -0.011724 0.016646 0.005302 -0.004750 -0.009553 0.013573 0.002495 0.002223 -0.001495 0.011251 0.008227 -0.036236 0.025366 0.055296 0.007550 0.000300 0.041264 0.044212 0.024308 0.061405 0.005048 -0.044865 0.056557 -0.024721 -0.016466 -0.012871 -0.006313 0.024037 -0.002906 -0.026596 0.022471 -0.188130 -0.060853 0.039664 -0.036246 0.024447 0.000534 -0.006422 -0.003483 -0.029336 0.007536 0.044588 -0.015497 -0.068910 0.026812 -0.001790 -0.028518 -0.036563 -0.006103 0.044420 0.007657 0.014167 0.012167 0.015414 -0.045108 0.017334 -0.009031 0.007178 0.033203 0.030910 -0.011610 0.026962 -0.001906 0.007886 -0.014071 0.009545 -0.021956 -0.003130 -0.010482 0.026822 0.005060 -0.036931 0.025178 0.054475 0.007038 0.000055 0.042258 0.043456 0.024430 0.062140 0.003975 -0.044901 0.057625 -0.027914 -0.013348 -0.007759 -0.008391 0.025477 -0.000711 -0.028243 0.025801 -0.188506 -0.059712 0.037141 -0.031662 0.019840 -0.021880 0.005441 0.015048 -0.014616 0.014573 0.029661 -0.011967 -0.051794 0.006761 0.007281 -0.018994 -0.014069 -0.011688 0.025085 0.006244 -0.006093 -0.011603 0.002969 -0.022959 0.014287 -0.000197 0.004794 0.027558 0.031055 -0.013049 0.009188 0.002987 -0.000648 -0.010397 0.011691 -0.005567 0.000831 -0.005269 0.016560 0.007966 -0.036473 0.025347 0.054727 0.007408 0.000404 0.042450 0.043855 0.024632 0.062027 0.004399 -0.044606 0.057431 -0.027690 -0.011664 -0.012245 -0.008663 0.025793 -0.006630 -0.026303 0.024700 -0.186100 -0.056670 0.035160 -0.032974 0.017870 -0.009581 0.002375 0.008659 -0.018948 0.010812 0.025317 -0.009588 -0.032793 0.013395 -0.002537 -0.010295 -0.006136 -0.001874 0.021619 0.007596 -0.007622 -0.005274 -0.002586 -0.007353 0.007914 -0.002782 -0.002716 0.015142 0.028961 -0.019199 0.007613 0.005003 -0.002834 -0.003874 0.005840 -0.010017 0.004390 -0.001000 0.012503 0.003685 -0.035423 0.024478 0.055158 0.008299 -0.000153 0.042954 0.044780 0.023851 0.061785 0.005337 -0.045283 0.057023 -0.027382 -0.008642 -0.023456 -0.009750 0.025341 -0.021371 -0.021557 0.020656 -0.180448 -0.048933 0.029049 -0.037253 0.014341 0.017925 -0.004008 -0.008692 -0.026290 0.001011 0.017033 -0.003277 0.012915 0.031089 -0.026927 0.011202 0.015616 0.016291 0.009917 0.017824 -0.015887 0.007574 -0.014991 0.028362 -0.011427 -0.005803 -0.023873 -0.013357 0.005588 -0.005158 0.014827 0.010752 -0.009979 0.011124 -0.006941 -0.021439 0.012252 0.008813 0.000955 -0.006422 -0.035366 0.024307 0.054754 0.008233 -0.000245 0.043141 0.044741 0.023794 0.061245 0.005241 -0.045418 0.056580 -0.026935 -0.007068 -0.026018 -0.009724 0.023864 -0.024436 -0.019446 0.019600 -0.182735 -0.045443 0.025180 -0.036785 0.008649 0.008203 -0.002304 0.001969 -0.014307 -0.002098 0.009287 -0.005064 0.026816 0.020837 -0.020172 0.013942 0.009238 -0.001006 0.006206 0.003614 0.006213 0.006721 -0.001011 0.003564 -0.012090 0.007025 -0.011171 -0.015643 0.008024 -0.004418 0.018543 0.008561 -0.005859 0.002021 -0.007074 -0.015328 0.010194 0.009581 -0.004671 0.001946 -0.035566 0.024106 0.055181 0.007926 -0.000390 0.044118 0.044472 0.023692 0.061507 0.004916 -0.045604 0.056946 -0.026755 -0.005546 -0.027656 -0.009971 0.022360 -0.026551 -0.017646 0.018565 -0.184397 -0.042240 0.021395 -0.035683 0.006449 -0.002894 0.000316 0.011557 -0.001274 -0.005007 0.001912 -0.008896 0.039911 0.012486 -0.015252 0.016752 0.003525 -0.017542 0.003345 -0.009657 0.030151 0.004399 0.012120 -0.020160 -0.011916 0.020042 0.001006 -0.015706 0.007754 -0.002098 0.010526 0.006204 -0.001913 -0.005819 -0.007635 -0.009639 0.008970 0.010109 -0.010068 0.010764 -0.035531 0.023634 0.055056 0.007866 -0.000820 0.044353 0.044576 0.023246 0.061618 0.004928 -0.046109 0.057130 -0.024960 -0.007603 -0.023805 -0.007639 0.020029 -0.022239 -0.016200 0.017242 -0.185789 -0.041190 0.019525 -0.033188 0.006609 -0.012451 -0.001865 0.019783 0.003693 -0.005495 -0.003788 -0.008342 0.030884 0.000803 -0.006262 0.012260 0.006151 -0.014808 0.009040 -0.000715 0.004945 0.002536 0.010497 -0.008220 -0.003830 0.007357 -0.000993 -0.008224 0.008026 0.011084 0.001779 -0.000254 0.000136 -0.000137 0.001801 -0.008994 0.006346 0.011880 -0.008933 0.003570 -0.034946 0.023926 0.054618 0.008315 -0.000468 0.044433 0.045279 0.023575 0.061382 0.005489 -0.045858 0.057037 -0.021761 -0.009711 -0.018332 -0.003633 0.017646 -0.016070 -0.013668 0.016325 -0.187876 -0.039347 0.017929 -0.029594 0.007875 -0.024603 -0.006518 0.033828 0.012127 -0.005812 -0.013386 -0.005671 0.016515 -0.015232 0.010193 0.002148 0.009465 -0.009024 0.014916 0.012419 -0.031242 0.000756 0.009571 0.009424 0.010929 -0.005873 -0.004239 0.004045 -0.005699 0.008955 -0.006149 -0.009107 0.004116 0.007869 0.015584 -0.007053 0.002539 0.014827 -0.006347 -0.006837 -0.035107 0.024093 0.054528 0.008090 -0.000227 0.044123 0.045250 0.023735 0.061739 0.005352 -0.045812 0.057362 -0.018886 -0.013624 -0.014963 0.000255 0.016096 -0.013052 -0.012894 0.015956 -0.184679 -0.040623 0.018546 -0.028044 0.002871 -0.009993 -0.003112 0.016692 0.005827 -0.004501 -0.006755 -0.004721 0.005022 -0.004125 0.005173 -0.005089 0.004078 -0.005855 0.010940 0.004456 -0.023642 0.004614 0.016104 -0.001422 0.012870 0.003268 -0.006301 0.009354 -0.006937 0.010954 -0.010887 -0.006914 0.002736 0.004647 0.015246 -0.005347 0.002382 0.010577 -0.006172 -0.003255 -0.035502 0.024682 0.053729 0.007590 0.000484 0.043157 0.045087 0.024334 0.061717 0.005012 -0.045432 0.057340 -0.014315 -0.019607 -0.010599 0.006464 0.013993 -0.009170 -0.011742 0.015637 -0.179941 -0.042827 0.019922 -0.026183 -0.003741 0.012272 0.005632 -0.011581 -0.004042 -0.001150 0.002054 -0.002808 -0.013181 0.009852 0.000631 -0.019701 -0.005075 0.003242 0.007870 -0.008232 -0.011537 0.011481 0.027243 -0.017506 0.013419 0.015402 -0.006757 0.015963 -0.000184 -0.000662 -0.012236 -0.003732 0.000927 -0.001212 0.014542 -0.001931 0.001358 0.003685 -0.005843 0.001708 -0.035299 0.024930 0.054020 0.007770 0.000829 0.043299 0.045572 0.024539 0.062161 0.005404 -0.045377 0.057551 -0.012676 -0.022361 -0.010013 0.008428 0.014440 -0.008886 -0.008825 0.014173 -0.181300 -0.041623 0.019968 -0.024241 -0.005981 0.007393 0.011430 -0.015408 -0.002910 0.002236 0.006192 0.001258 -0.012890 0.004157 -0.000821 -0.008292 0.005795 -0.005686 0.002064 0.010865 -0.004752 0.006224 0.008472 -0.003500 0.000794 0.001749 -0.002603 0.007149 -0.004708 -0.002627 -0.007136 0.003605 -0.004698 0.007465 0.010086 -0.001473 -0.003570 0.006427 -0.010722 0.001932 -0.035480 0.024738 0.054154 0.007559 0.000710 0.043306 0.045556 0.024321 0.062360 0.005339 -0.045681 0.057647 -0.011875 -0.024563 -0.009776 0.009441 0.014392 -0.008826 -0.007213 0.012859 -0.182377 -0.041158 0.019656 -0.023074 -0.007116 0.004452 0.013641 -0.016255 -0.003957 0.005495 0.008682 0.004144 -0.011570 -0.000221 -0.002362 -0.000131 0.015119 -0.012881 -0.002991 0.023272 0.001952 0.001651 -0.005092 0.005474 -0.004865 -0.009344 0.001364 0.000762 -0.003969 -0.000046 -0.003587 0.008051 -0.008737 0.013190 0.006921 -0.001445 -0.006967 0.007783 -0.014391 0.001958 -0.035640 0.024852 0.054209 0.007303 0.000922 0.043428 0.045374 0.024478 0.062095 0.005155 -0.045486 0.057171 -0.012213 -0.024673 -0.010137 0.008501 0.015119 -0.007516 -0.005538 0.010076 -0.183256 -0.038414 0.018558 -0.020375 -0.001762 -0.005864 0.007161 -0.003454 0.000683 0.011302 0.000280 0.007563 -0.005544 -0.011254 0.003192 0.006088 0.013073 0.003900 -0.014218 0.000126 -0.002097 -0.003139 -0.005624 -0.004406 -0.007712 0.012578 -0.002738 -0.006238 0.004307 -0.005539 0.006306 0.013261 -0.010073 0.004805 0.000197 0.000777 0.002793 0.003745 -0.009244 0.002779 -0.035859 0.024923 0.054184 0.007062 0.001032 0.043396 0.045162 0.024563 0.061984 0.004936 -0.045393 0.057004 -0.012460 -0.024661 -0.010271 0.008083 0.015346 -0.007128 -0.005213 0.009287 -0.183482 -0.037760 0.018245 -0.019586 -0.000525 -0.008234 0.005379 0.000673 0.001611 0.012918 -0.002434 0.008467 -0.004590 -0.014434 0.004492 0.007282 0.013629 0.007499 -0.015547 -0.007145 -0.002351 -0.005702 -0.005281 -0.007567 -0.008182 0.018492 -0.002419 -0.006573 0.007409 -0.007654 0.007763 0.014757 -0.010530 0.002367 -0.001716 0.001317 0.005745 0.002624 -0.007974 0.003040 -0.036031 0.024455 0.054922 0.006753 0.000616 0.044116 0.044881 0.024076 0.062352 0.004748 -0.045748 0.057365 -0.013809 -0.023594 -0.009766 0.006757 0.014786 -0.004868 -0.004368 0.006638 -0.176827 -0.035421 0.015546 -0.014854 0.002264 -0.003548 -0.007570 0.000272 0.004870 0.002006 -0.006217 0.001850 -0.001638 -0.008016 0.004564 0.006852 -0.000195 -0.002184 -0.011598 0.001455 -0.001475 0.005580 0.006925 -0.008403 -0.003865 0.004436 -0.001378 -0.002465 0.010844 -0.006368 -0.004596 0.013408 -0.005722 0.000066 -0.000716 0.001079 -0.000330 0.002029 -0.000061 0.005119 -0.036063 0.024816 0.055263 0.006630 0.001017 0.044379 0.044783 0.024423 0.062356 0.004716 -0.045303 0.057350 -0.014780 -0.021942 -0.009616 0.005810 0.015028 -0.003263 -0.003561 0.005215 -0.171388 -0.033361 0.014026 -0.011211 0.003181 0.000011 -0.016451 -0.001712 0.009495 -0.009937 -0.009779 -0.002929 -0.000001 -0.002599 0.006667 0.005739 -0.010473 -0.012083 -0.009015 0.009273 -0.001514 0.014954 0.016638 -0.010958 -0.000867 -0.008038 -0.002533 -0.000771 0.014575 -0.010941 -0.006578 0.012480 -0.001123 -0.002020 0.000467 0.001578 -0.005533 0.001813 0.007048 0.006612 -0.036061 0.024999 0.055258 0.006538 0.001365 0.044205 0.044743 0.024617 0.062197 0.004723 -0.044997 0.057079 -0.014811 -0.020781 -0.009142 0.005846 0.014278 -0.004303 -0.003971 0.005149 -0.168458 -0.032416 0.013417 -0.010798 -0.000656 0.006366 -0.017441 -0.000423 0.008394 -0.011047 -0.007815 -0.002434 0.003496 0.002376 0.000204 0.000598 -0.001944 0.000180 -0.005412 0.005861 -0.012468 0.009053 0.007882 -0.004336 0.003065 -0.002687 -0.002595 0.002057 0.012344 -0.013567 -0.002622 0.003539 -0.000933 -0.003947 0.004794 0.000026 -0.002072 0.002137 0.003116 -0.001764 -0.036174 0.024931 0.054827 0.006280 0.001551 0.043528 0.044587 0.024568 0.061460 0.004630 -0.044878 0.056152 -0.014908 -0.019221 -0.008767 0.005833 0.012583 -0.006629 -0.004847 0.004776 -0.164024 -0.030972 0.012038 -0.010744 -0.006020 0.012476 -0.020215 0.001994 0.006131 -0.016668 -0.004387 -0.001257 0.007404 0.011043 -0.009129 -0.006919 0.011500 0.014269 0.002192 -0.001260 -0.026627 0.000180 -0.014962 0.009297 0.011036 0.008224 -0.001492 0.008710 0.016961 -0.013442 0.008927 -0.011261 -0.000793 -0.007561 0.011503 -0.002613 0.002965 0.002236 -0.003168 -0.015853 -0.036547 0.025254 0.055364 0.005794 0.001947 0.043843 0.044136 0.024917 0.061741 0.004224 -0.044501 0.056381 -0.015018 -0.018699 -0.008257 0.005842 0.012058 -0.007054 -0.005421 0.005561 -0.163897 -0.031276 0.012199 -0.011210 -0.007335 0.010567 -0.011904 0.003903 0.004270 -0.012005 -0.003964 -0.000216 0.009359 0.011107 -0.010010 -0.006876 0.007426 0.008908 0.003820 0.000372 -0.014435 -0.008522 -0.009394 0.007743 0.010451 0.007595 -0.002967 0.008335 0.019258 -0.015668 -0.001612 -0.013458 0.000526 -0.007509 0.011261 -0.002460 0.002399 0.001497 -0.004993 -0.012848 -0.036028 0.025131 0.056063 0.005971 0.002113 0.043991 0.044457 0.024832 0.061812 0.004683 -0.044432 0.056293 -0.013562 -0.018404 -0.008345 0.007758 0.009488 -0.009812 -0.005442 0.006977 -0.165983 -0.030781 0.011798 -0.014549 -0.010198 0.003548 0.007004 0.011718 -0.000028 -0.004656 -0.000335 0.002283 0.012268 0.013721 -0.012707 -0.009127 -0.010328 -0.001211 0.002221 0.001803 0.020841 -0.028923 0.006039 0.003179 0.008353 0.002764 -0.004612 0.007761 0.014266 -0.018089 -0.000586 -0.018830 0.003516 -0.008326 0.011891 -0.003068 -0.000289 0.000436 -0.011156 -0.005169 -0.036283 0.025276 0.055526 0.005612 0.002305 0.043100 0.044252 0.024998 0.060861 0.004451 -0.044354 0.055349 -0.013192 -0.019070 -0.009812 0.007877 0.009356 -0.009858 -0.004771 0.006867 -0.168681 -0.031343 0.012385 -0.016031 -0.004021 0.001109 0.008392 0.010397 -0.003637 -0.000644 -0.001164 0.001017 0.009770 0.009953 -0.007988 -0.007053 -0.008658 -0.002354 0.003161 0.002963 0.016867 -0.023895 0.003449 0.004379 0.003379 -0.001522 -0.005516 0.002405 0.019346 -0.016360 0.013487 -0.013472 0.003175 -0.007767 0.006887 -0.004324 -0.003321 -0.000762 -0.004131 -0.008368 -0.035811 0.023780 0.055715 0.005793 0.000981 0.042094 0.044844 0.023576 0.059794 0.004987 -0.046007 0.054151 -0.010838 -0.023051 -0.012909 0.009500 0.007211 -0.008294 -0.001341 0.004534 -0.175657 -0.031841 0.012302 -0.018798 0.012647 -0.010395 0.011806 0.011733 -0.012850 0.007530 -0.002477 -0.005323 0.004486 0.001486 0.007259 -0.000441 0.001677 -0.005090 0.006144 0.005302 0.004600 -0.006159 -0.000335 0.010055 -0.003684 -0.008276 -0.011290 -0.012264 -0.000215 0.013595 0.027948 0.003273 0.000804 -0.004585 -0.006884 -0.009650 -0.010856 -0.003225 0.014959 -0.016020 -0.037085 0.024726 0.055773 0.004651 0.001874 0.042609 0.043494 0.024523 0.060314 0.003659 -0.044963 0.054686 -0.012877 -0.021120 -0.011517 0.007764 0.008438 -0.008666 -0.003857 0.005879 -0.172833 -0.032790 0.012740 -0.017663 0.004743 -0.005477 0.010219 0.010663 -0.008596 0.004046 -0.002547 -0.001922 0.006862 0.004000 0.001245 -0.001808 -0.003663 -0.003476 0.005102 0.003357 0.008778 -0.012066 -0.000126 0.008819 -0.000938 -0.006504 -0.008099 -0.006537 0.026649 -0.005215 0.018865 -0.004624 0.001944 -0.005895 -0.001848 -0.007097 -0.007663 -0.003060 0.007001 -0.012889 -0.036604 0.024070 0.055695 0.005071 0.001243 0.042381 0.044005 0.023862 0.060063 0.004160 -0.045657 0.054452 -0.012111 -0.022109 -0.011987 0.008385 0.007642 -0.008548 -0.002903 0.005062 -0.173746 -0.032399 0.012242 -0.017993 0.007800 -0.007574 0.010854 0.011168 -0.010537 0.005253 -0.002919 -0.003471 0.005760 0.002206 0.003516 -0.002036 -0.002167 -0.004180 0.005754 0.004144 0.006336 -0.010382 -0.000877 0.009503 -0.002012 -0.007417 -0.009743 -0.008455 0.018912 0.007249 0.023439 -0.001453 0.001150 -0.005429 -0.003830 -0.008355 -0.008939 -0.003172 0.009750 -0.014123 -0.035746 0.024377 0.056082 0.005908 0.001582 0.042572 0.044988 0.024244 0.060409 0.005006 -0.045450 0.054720 -0.010469 -0.023225 -0.011987 0.009639 0.008511 -0.007606 -0.000865 0.004016 -0.172656 -0.031563 0.012657 -0.015007 0.006655 -0.003338 0.004065 0.006618 -0.009119 0.002998 0.005405 -0.005111 0.001664 0.005883 0.001321 -0.002532 0.000189 0.000687 0.007873 -0.003691 0.003184 -0.002268 0.000554 0.000868 0.000144 0.002785 -0.005569 -0.005731 -0.007125 0.001428 0.011713 0.001518 0.002957 -0.008179 -0.004702 -0.007293 -0.005153 -0.000987 0.013273 -0.011122 -0.035716 0.024406 0.056557 0.005928 0.001623 0.042985 0.045049 0.024293 0.060822 0.005037 -0.045434 0.055150 -0.010243 -0.023553 -0.011518 0.009748 0.008682 -0.006899 -0.000538 0.003698 -0.171889 -0.031526 0.012689 -0.013756 0.006905 -0.001779 0.002202 0.005049 -0.009206 0.002943 0.006989 -0.005860 0.001467 0.006622 0.001286 -0.002183 0.001155 0.001414 0.009546 -0.005816 0.002051 -0.000432 0.000844 -0.001385 0.001227 0.005095 -0.004344 -0.004663 -0.010957 0.001062 0.000492 0.002157 0.003277 -0.008436 -0.005068 -0.007076 -0.003721 -0.000713 0.014156 -0.009896 -0.035852 0.024688 0.056384 0.005818 0.001864 0.042845 0.044998 0.024560 0.060693 0.004942 -0.045255 0.055011 -0.009880 -0.024128 -0.011385 0.010107 0.009419 -0.007239 0.000286 0.003268 -0.171936 -0.031085 0.012306 -0.012428 0.005075 -0.000783 -0.000178 0.003777 -0.006433 -0.000352 0.007924 -0.004798 0.000071 0.004871 -0.001544 -0.001328 -0.000434 -0.004467 0.008112 0.000437 0.002330 -0.003450 0.000353 0.001919 -0.000648 -0.000057 0.000686 -0.003186 -0.009858 -0.000983 0.001673 -0.000709 0.002344 -0.004164 -0.001457 -0.004803 -0.003623 0.000743 0.009813 -0.004873 -0.035999 0.025024 0.055814 0.005648 0.002177 0.042673 0.044938 0.024860 0.060472 0.004835 -0.045043 0.054787 -0.009321 -0.025206 -0.010904 0.010667 0.010607 -0.007631 0.001771 0.002376 -0.171799 -0.030300 0.011536 -0.009818 0.001619 0.000296 -0.005836 0.004164 -0.000972 -0.006363 0.011426 -0.003476 -0.000410 0.001057 -0.005786 0.001236 -0.003611 -0.013929 0.006626 0.012597 0.003341 -0.008853 -0.001015 0.007701 -0.003390 -0.011632 0.008246 -0.000663 -0.009058 -0.003545 0.001073 -0.005541 0.000669 0.002745 0.004378 -0.001042 -0.003590 0.003377 0.002166 0.003830 -0.036266 0.025144 0.055815 0.005394 0.002316 0.042868 0.044675 0.025011 0.060610 0.004534 -0.044945 0.054957 -0.008952 -0.025960 -0.011125 0.011130 0.010864 -0.007585 0.002079 0.002241 -0.172585 -0.029936 0.011181 -0.009894 0.002601 0.000087 -0.005983 0.004253 -0.000633 -0.004522 0.009466 -0.002631 -0.001688 0.001721 -0.005865 0.000212 -0.001963 -0.001934 0.003822 0.002020 0.000618 -0.008079 -0.001496 0.004230 -0.003000 -0.001486 0.005987 -0.000712 -0.007290 -0.004757 -0.002180 -0.004834 -0.000491 0.001309 0.003217 -0.000548 0.002707 0.001132 0.000085 0.005054</matrix>
               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05788"
                           xFract="0.13636117"
                           y3="0.61369"
                           yFract="0.136828"
                           z3="5.36888"
                           zFract="0.24906304"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35375"
                           xFract="0.13628526"
                           y3="2.87013"
                           yFract="0.63992268"
                           z3="5.52758"
                           zFract="0.24903793"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65951"
                           xFract="0.63933298"
                           y3="0.61368"
                           yFract="0.13682577"
                           z3="5.52774"
                           zFract="0.2490462"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94192"
                           xFract="0.63759"
                           y3="2.8617"
                           yFract="0.63804313"
                           z3="5.66159"
                           zFract="0.24790233"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23716"
                           xFract="0.28846923"
                           y3="1.29692"
                           yFract="0.2891606"
                           z3="7.48396"
                           zFract="0.3442443"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50811"
                           xFract="0.28463619"
                           y3="3.54381"
                           yFract="0.79012602"
                           z3="7.7152"
                           zFract="0.34772727"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81876"
                           xFract="0.78945005"
                           y3="1.27997"
                           yFract="0.28538144"
                           z3="7.71534"
                           zFract="0.34773284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1184"
                           xFract="0.78928112"
                           y3="3.54381"
                           yFract="0.79012602"
                           z3="7.87568"
                           zFract="0.34776182"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.69096"
                           xFract="0.60538051"
                           y3="2.71486"
                           yFract="0.60530376"
                           z3="9.84241"
                           zFract="0.44599566"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.5184"
                           xFract="0.97109203"
                           y3="4.34381"
                           yFract="0.9684936"
                           z3="8.97568"
                           zFract="0.39425056"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.8184"
                           xFract="0.44910355"
                           y3="4.34381"
                           yFract="0.9684936"
                           z3="8.97568"
                           zFract="0.40204144"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3184"
                           xFract="0.41455308"
                           y3="2.04381"
                           yFract="0.4556868"
                           z3="8.97568"
                           zFract="0.41021096"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05848"
                           xFract="0.13637277"
                           y3="0.61463"
                           yFract="0.13703758"
                           z3="5.36648"
                           zFract="0.24894658"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35351"
                           xFract="0.13634881"
                           y3="2.86914"
                           yFract="0.63970195"
                           z3="5.52578"
                           zFract="0.2489554"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65912"
                           xFract="0.63919872"
                           y3="0.61421"
                           yFract="0.13694394"
                           z3="5.52409"
                           zFract="0.24887435"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94201"
                           xFract="0.6376496"
                           y3="2.86132"
                           yFract="0.6379584"
                           z3="5.66397"
                           zFract="0.24801492"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24003"
                           xFract="0.28921511"
                           y3="1.2952"
                           yFract="0.28877711"
                           z3="7.49165"
                           zFract="0.34460147"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50455"
                           xFract="0.28376358"
                           y3="3.54547"
                           yFract="0.79049613"
                           z3="7.71206"
                           zFract="0.34758672"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81857"
                           xFract="0.78957546"
                           y3="1.27851"
                           yFract="0.28505592"
                           z3="7.71339"
                           zFract="0.34764388"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12078"
                           xFract="0.78944137"
                           y3="3.54651"
                           yFract="0.79072801"
                           z3="7.87552"
                           zFract="0.3477429"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.69959"
                           xFract="0.60827396"
                           y3="2.70383"
                           yFract="0.60284452"
                           z3="9.87592"
                           zFract="0.44756917"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.5154"
                           xFract="0.97063865"
                           y3="4.34267"
                           yFract="0.96823942"
                           z3="8.97327"
                           zFract="0.39414749"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.82023"
                           xFract="0.44769257"
                           y3="4.3597"
                           yFract="0.97203642"
                           z3="8.96206"
                           zFract="0.40136745"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.30915"
                           xFract="0.4133312"
                           y3="2.03871"
                           yFract="0.45454971"
                           z3="8.96264"
                           zFract="0.40963134"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06029"
                           xFract="0.13641061"
                           y3="0.61744"
                           yFract="0.1376641"
                           z3="5.35929"
                           zFract="0.24859766"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35281"
                           xFract="0.13654222"
                           y3="2.86618"
                           yFract="0.63904199"
                           z3="5.52036"
                           zFract="0.24870681"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65798"
                           xFract="0.63880062"
                           y3="0.61581"
                           yFract="0.13730067"
                           z3="5.51312"
                           zFract="0.24835773"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94226"
                           xFract="0.63782565"
                           y3="2.86017"
                           yFract="0.637702"
                           z3="5.6711"
                           zFract="0.24835229"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24864"
                           xFract="0.29145275"
                           y3="1.29004"
                           yFract="0.28762664"
                           z3="7.51469"
                           zFract="0.34567157"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49388"
                           xFract="0.28114767"
                           y3="3.55045"
                           yFract="0.79160647"
                           z3="7.70261"
                           zFract="0.34716363"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81801"
                           xFract="0.78995365"
                           y3="1.27413"
                           yFract="0.28407936"
                           z3="7.70751"
                           zFract="0.34737558"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1279"
                           xFract="0.78991827"
                           y3="3.55461"
                           yFract="0.79253398"
                           z3="7.87503"
                           zFract="0.34768572"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.72548"
                           xFract="0.61695319"
                           y3="2.67075"
                           yFract="0.59546902"
                           z3="9.97646"
                           zFract="0.45229013"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.5064"
                           xFract="0.96927852"
                           y3="4.33925"
                           yFract="0.9674769"
                           z3="8.96604"
                           zFract="0.39383828"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.82571"
                           xFract="0.44345767"
                           y3="4.40737"
                           yFract="0.9826649"
                           z3="8.92118"
                           zFract="0.39934454"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.28141"
                           xFract="0.4096664"
                           y3="2.02342"
                           yFract="0.45114066"
                           z3="8.92353"
                           zFract="0.4078929"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" 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="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0639"
                           xFract="0.13648547"
                           y3="0.62305"
                           yFract="0.1389149"
                           z3="5.34491"
                           zFract="0.24789986"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3514"
                           xFract="0.13692712"
                           y3="2.86026"
                           yFract="0.63772207"
                           z3="5.50953"
                           zFract="0.24821014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65569"
                           xFract="0.6380025"
                           y3="0.61901"
                           yFract="0.13801414"
                           z3="5.49118"
                           zFract="0.24732454"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94275"
                           xFract="0.63817472"
                           y3="2.85788"
                           yFract="0.63719142"
                           z3="5.68537"
                           zFract="0.24902753"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26585"
                           xFract="0.29592611"
                           y3="1.27972"
                           yFract="0.2853257"
                           z3="7.56078"
                           zFract="0.34781227"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47253"
                           xFract="0.2759128"
                           y3="3.56042"
                           yFract="0.79382937"
                           z3="7.68372"
                           zFract="0.34631793"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8169"
                           xFract="0.79071307"
                           y3="1.26536"
                           yFract="0.282124"
                           z3="7.69576"
                           zFract="0.34683942"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14215"
                           xFract="0.79087511"
                           y3="3.5708"
                           yFract="0.79614369"
                           z3="7.87404"
                           zFract="0.34757088"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.77725"
                           xFract="0.63431082"
                           y3="2.60458"
                           yFract="0.58071579"
                           z3="10.17753"
                           zFract="0.46173162"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.4884"
                           xFract="0.96655715"
                           y3="4.33242"
                           yFract="0.96595409"
                           z3="8.95158"
                           zFract="0.39321984"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26009"
                           xFract="0.43498861"
                           y3="0.01758"
                           yFract="0.00391963"
                           z3="8.52288"
                           zFract="0.39529942"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.22592"
                           xFract="0.40233485"
                           y3="1.99284"
                           yFract="0.44432256"
                           z3="8.84531"
                           zFract="0.40441605"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06505"
                           xFract="0.13650789"
                           y3="0.62485"
                           yFract="0.13931623"
                           z3="5.34031"
                           zFract="0.24767665"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35095"
                           xFract="0.13705114"
                           y3="2.85836"
                           yFract="0.63729844"
                           z3="5.50606"
                           zFract="0.248051"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65496"
                           xFract="0.63774697"
                           y3="0.62004"
                           yFract="0.13824379"
                           z3="5.48416"
                           zFract="0.24699393"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94291"
                           xFract="0.63828673"
                           y3="2.85715"
                           yFract="0.63702866"
                           z3="5.68993"
                           zFract="0.24924329"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27136"
                           xFract="0.29735786"
                           y3="1.27642"
                           yFract="0.28458993"
                           z3="7.57554"
                           zFract="0.34849781"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4657"
                           xFract="0.27423808"
                           y3="3.56361"
                           yFract="0.79454061"
                           z3="7.67767"
                           zFract="0.34604706"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81655"
                           xFract="0.79095638"
                           y3="1.26256"
                           yFract="0.28149971"
                           z3="7.69199"
                           zFract="0.34666735"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14671"
                           xFract="0.79118028"
                           y3="3.57599"
                           yFract="0.79730085"
                           z3="7.87373"
                           zFract="0.34753444"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.79383"
                           xFract="0.63986851"
                           y3="2.5834"
                           yFract="0.57599351"
                           z3="10.2419"
                           zFract="0.46475417"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.48263"
                           xFract="0.96568487"
                           y3="4.33023"
                           yFract="0.96546581"
                           z3="8.94695"
                           zFract="0.39302185"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.2636"
                           xFract="0.43227758"
                           y3="0.0481"
                           yFract="0.01072435"
                           z3="8.49671"
                           zFract="0.39400442"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.20816"
                           xFract="0.39998751"
                           y3="1.98306"
                           yFract="0.44214202"
                           z3="8.82027"
                           zFract="0.403303"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06728"
                           xFract="0.13662804"
                           y3="0.62765"
                           yFract="0.13994051"
                           z3="5.33913"
                           zFract="0.2476099"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34933"
                           xFract="0.13712222"
                           y3="2.8549"
                           yFract="0.636527"
                           z3="5.50451"
                           zFract="0.24798837"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65375"
                           xFract="0.63742531"
                           y3="0.62083"
                           yFract="0.13841993"
                           z3="5.47889"
                           zFract="0.24674763"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94363"
                           xFract="0.63841593"
                           y3="2.85724"
                           yFract="0.63704873"
                           z3="5.69353"
                           zFract="0.2494108"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27006"
                           xFract="0.29439994"
                           y3="1.30079"
                           yFract="0.29002346"
                           z3="7.56991"
                           zFract="0.34819541"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47781"
                           xFract="0.27751666"
                           y3="3.55517"
                           yFract="0.79265884"
                           z3="7.69597"
                           zFract="0.34688904"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81699"
                           xFract="0.78889239"
                           y3="1.28191"
                           yFract="0.28581398"
                           z3="7.7084"
                           zFract="0.34740749"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13371"
                           xFract="0.78950441"
                           y3="3.56845"
                           yFract="0.79561974"
                           z3="7.89102"
                           zFract="0.34839976"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.80735"
                           xFract="0.64404275"
                           y3="2.56935"
                           yFract="0.57286093"
                           z3="10.26164"
                           zFract="0.46566936"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.47424"
                           xFract="0.96459705"
                           y3="4.32542"
                           yFract="0.96439337"
                           z3="8.9373"
                           zFract="0.3925991"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26522"
                           xFract="0.43333933"
                           y3="0.04136"
                           yFract="0.0092216"
                           z3="8.48746"
                           zFract="0.39357487"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.20179"
                           xFract="0.39910474"
                           y3="1.97992"
                           yFract="0.44144192"
                           z3="8.78925"
                           zFract="0.40186405"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.07396"
                           xFract="0.13698766"
                           y3="0.63604"
                           yFract="0.14181114"
                           z3="5.33559"
                           zFract="0.2474097"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34446"
                           xFract="0.13733242"
                           y3="2.84453"
                           yFract="0.63421492"
                           z3="5.49986"
                           zFract="0.2478005"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65012"
                           xFract="0.63646142"
                           y3="0.62319"
                           yFract="0.13894612"
                           z3="5.46308"
                           zFract="0.24600872"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94579"
                           xFract="0.63880242"
                           y3="2.85752"
                           yFract="0.63711116"
                           z3="5.70432"
                           zFract="0.24991284"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26616"
                           xFract="0.28552509"
                           y3="1.37391"
                           yFract="0.30632625"
                           z3="7.55303"
                           zFract="0.34728866"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51414"
                           xFract="0.28734907"
                           y3="3.52988"
                           yFract="0.78702019"
                           z3="7.75088"
                           zFract="0.34941544"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81831"
                           xFract="0.7826982"
                           y3="1.33998"
                           yFract="0.29876124"
                           z3="7.75761"
                           zFract="0.34962693"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09471"
                           xFract="0.7844757"
                           y3="3.54584"
                           yFract="0.79057862"
                           z3="7.9429"
                           zFract="0.35099618"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.84789"
                           xFract="0.65656047"
                           y3="2.52721"
                           yFract="0.56346541"
                           z3="10.32087"
                           zFract="0.46841543"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.44907"
                           xFract="0.9613347"
                           y3="4.31098"
                           yFract="0.96117384"
                           z3="8.90838"
                           zFract="0.39133228"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.27007"
                           xFract="0.43652265"
                           y3="0.02114"
                           yFract="0.00471336"
                           z3="8.45973"
                           zFract="0.39228718"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.1827"
                           xFract="0.39645696"
                           y3="1.97053"
                           yFract="0.43934833"
                           z3="8.69618"
                           zFract="0.3975466"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07565"
                           xFract="0.13708005"
                           y3="0.63815"
                           yFract="0.14228159"
                           z3="5.3347"
                           zFract="0.24735934"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34323"
                           xFract="0.1373845"
                           y3="2.84192"
                           yFract="0.63363299"
                           z3="5.49869"
                           zFract="0.24775324"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6492"
                           xFract="0.63621692"
                           y3="0.62379"
                           yFract="0.13907989"
                           z3="5.4591"
                           zFract="0.24582272"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94633"
                           xFract="0.63889904"
                           y3="2.85759"
                           yFract="0.63712677"
                           z3="5.70704"
                           zFract="0.25003941"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26518"
                           xFract="0.28329097"
                           y3="1.39232"
                           yFract="0.31043094"
                           z3="7.54878"
                           zFract="0.34706035"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52329"
                           xFract="0.28982549"
                           y3="3.52351"
                           yFract="0.78559994"
                           z3="7.7647"
                           zFract="0.35005128"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81864"
                           xFract="0.78113827"
                           y3="1.3546"
                           yFract="0.3020209"
                           z3="7.7700"
                           zFract="0.35018574"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08489"
                           xFract="0.78320915"
                           y3="3.54015"
                           yFract="0.78930999"
                           z3="7.95597"
                           zFract="0.35165026"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.8581"
                           xFract="0.65971273"
                           y3="2.5166"
                           yFract="0.56109981"
                           z3="10.33579"
                           zFract="0.46910716"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.44273"
                           xFract="0.96051326"
                           y3="4.30734"
                           yFract="0.96036226"
                           z3="8.90109"
                           zFract="0.39101293"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.27129"
                           xFract="0.43732493"
                           y3="0.01604"
                           yFract="0.00357627"
                           z3="8.45274"
                           zFract="0.39196261"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.17789"
                           xFract="0.39579027"
                           y3="1.96816"
                           yFract="0.43881992"
                           z3="8.67274"
                           zFract="0.39645925"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.07116"
                           xFract="0.13645745"
                           y3="0.63594"
                           yFract="0.14178885"
                           z3="5.34609"
                           zFract="0.24791302"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34224"
                           xFract="0.13623797"
                           y3="2.85052"
                           yFract="0.63555044"
                           z3="5.50089"
                           zFract="0.24784547"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6528"
                           xFract="0.63725275"
                           y3="0.62073"
                           yFract="0.13839763"
                           z3="5.46512"
                           zFract="0.24610128"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94653"
                           xFract="0.63875668"
                           y3="2.85922"
                           yFract="0.63749019"
                           z3="5.71105"
                           zFract="0.25022518"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2373"
                           xFract="0.27872948"
                           y3="1.38486"
                           yFract="0.30876766"
                           z3="7.52039"
                           zFract="0.34581468"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53464"
                           xFract="0.29020058"
                           y3="3.53989"
                           yFract="0.78925202"
                           z3="7.80442"
                           zFract="0.35186395"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82021"
                           xFract="0.78073544"
                           y3="1.36096"
                           yFract="0.30343893"
                           z3="7.81035"
                           zFract="0.35207308"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07461"
                           xFract="0.78023216"
                           y3="3.54906"
                           yFract="0.79129655"
                           z3="7.99469"
                           zFract="0.35349068"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.89247"
                           xFract="0.66902072"
                           y3="2.49262"
                           yFract="0.55575325"
                           z3="10.34766"
                           zFract="0.4696077"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42476"
                           xFract="0.95777326"
                           y3="4.30073"
                           yFract="0.9588885"
                           z3="8.87682"
                           zFract="0.3899315"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26758"
                           xFract="0.43780715"
                           y3="0.00524"
                           yFract="0.00116831"
                           z3="8.42368"
                           zFract="0.39062118"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.18906"
                           xFract="0.39690022"
                           y3="1.97761"
                           yFract="0.44092689"
                           z3="8.63512"
                           zFract="0.39463747"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.06208"
                           xFract="0.13519958"
                           y3="0.63146"
                           yFract="0.14078999"
                           z3="5.36918"
                           zFract="0.24903539"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34023"
                           xFract="0.13391467"
                           y3="2.86794"
                           yFract="0.6394344"
                           z3="5.50534"
                           zFract="0.24803199"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66009"
                           xFract="0.63935071"
                           y3="0.61453"
                           yFract="0.13701529"
                           z3="5.47733"
                           zFract="0.2466663"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94693"
                           xFract="0.6384675"
                           y3="2.86252"
                           yFract="0.63822596"
                           z3="5.71917"
                           zFract="0.25060137"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18081"
                           xFract="0.26948869"
                           y3="1.36973"
                           yFract="0.30539428"
                           z3="7.46286"
                           zFract="0.34329044"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55764"
                           xFract="0.29096321"
                           y3="3.57306"
                           yFract="0.79664758"
                           z3="7.88489"
                           zFract="0.35553632"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82338"
                           xFract="0.77991892"
                           y3="1.37383"
                           yFract="0.30630842"
                           z3="7.89209"
                           zFract="0.35589644"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0538"
                           xFract="0.7742032"
                           y3="3.56712"
                           yFract="0.7953232"
                           z3="8.07315"
                           zFract="0.35721992"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.9621"
                           xFract="0.68787652"
                           y3="2.44405"
                           yFract="0.5449241"
                           z3="10.37171"
                           zFract="0.47062185"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38835"
                           xFract="0.95222238"
                           y3="4.28733"
                           yFract="0.95590085"
                           z3="8.82765"
                           zFract="0.3877406"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26006"
                           xFract="0.43878558"
                           y3="-0.01666"
                           yFract="-0.0037145"
                           z3="8.36481"
                           zFract="0.38790376"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.21167"
                           xFract="0.39914455"
                           y3="1.99676"
                           yFract="0.44519656"
                           z3="8.55888"
                           zFract="0.39094556"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.04797"
                           xFract="0.13303812"
                           y3="0.62636"
                           yFract="0.1396529"
                           z3="5.3736"
                           zFract="0.24929302"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34283"
                           xFract="0.13262034"
                           y3="2.88412"
                           yFract="0.64304188"
                           z3="5.51145"
                           zFract="0.24828555"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6654"
                           xFract="0.6404106"
                           y3="0.61423"
                           yFract="0.1369484"
                           z3="5.49473"
                           zFract="0.24747188"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94556"
                           xFract="0.63834036"
                           y3="2.86128"
                           yFract="0.63794949"
                           z3="5.73251"
                           zFract="0.25123637"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17988"
                           xFract="0.26982312"
                           y3="1.3651"
                           yFract="0.30436198"
                           z3="7.45264"
                           zFract="0.34281899"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53943"
                           xFract="0.28741159"
                           y3="3.57334"
                           yFract="0.79671001"
                           z3="7.89496"
                           zFract="0.35606319"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80198"
                           xFract="0.77596938"
                           y3="1.37214"
                           yFract="0.30593161"
                           z3="7.9253"
                           zFract="0.35752685"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07983"
                           xFract="0.77994191"
                           y3="3.56076"
                           yFract="0.79390518"
                           z3="8.08628"
                           zFract="0.35777451"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.0082"
                           xFract="0.69941117"
                           y3="2.42044"
                           yFract="0.53966003"
                           z3="10.36381"
                           zFract="0.47015577"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36956"
                           xFract="0.94848422"
                           y3="4.28828"
                           yFract="0.95611266"
                           z3="8.83048"
                           zFract="0.38792666"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23371"
                           xFract="0.43249078"
                           y3="-0.00585"
                           yFract="-0.00130431"
                           z3="8.35199"
                           zFract="0.38735728"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.22886"
                           xFract="0.40122842"
                           y3="2.00792"
                           yFract="0.44768479"
                           z3="8.52048"
                           zFract="0.38906678"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.03626"
                           xFract="0.13124403"
                           y3="0.62213"
                           yFract="0.13870978"
                           z3="5.37727"
                           zFract="0.24950691"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34498"
                           xFract="0.13154443"
                           y3="2.89755"
                           yFract="0.64603623"
                           z3="5.51653"
                           zFract="0.24849643"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66981"
                           xFract="0.64128984"
                           y3="0.61399"
                           yFract="0.13689489"
                           z3="5.50917"
                           zFract="0.2481404"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94442"
                           xFract="0.63823436"
                           y3="2.86025"
                           yFract="0.63771984"
                           z3="5.74358"
                           zFract="0.25176333"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1791"
                           xFract="0.2700988"
                           y3="1.36126"
                           yFract="0.30350581"
                           z3="7.44416"
                           zFract="0.34242782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52432"
                           xFract="0.28446485"
                           y3="3.57357"
                           yFract="0.79676129"
                           z3="7.90332"
                           zFract="0.35650058"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78421"
                           xFract="0.77268941"
                           y3="1.37074"
                           yFract="0.30561947"
                           z3="7.95286"
                           zFract="0.35887991"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10143"
                           xFract="0.78470312"
                           y3="3.55549"
                           yFract="0.79273018"
                           z3="8.09717"
                           zFract="0.35823444"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.04646"
                           xFract="0.70898475"
                           y3="2.40084"
                           yFract="0.53529003"
                           z3="10.35726"
                           zFract="0.46976928"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35397"
                           xFract="0.94538137"
                           y3="4.28908"
                           yFract="0.95629102"
                           z3="8.83283"
                           zFract="0.38808111"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21183"
                           xFract="0.42726562"
                           y3="0.00311"
                           yFract="0.0006934"
                           z3="8.34135"
                           zFract="0.38690378"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.24312"
                           xFract="0.40295574"
                           y3="2.01719"
                           yFract="0.44975162"
                           z3="8.48861"
                           zFract="0.38750749"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.03084"
                           xFract="0.12978526"
                           y3="0.62583"
                           yFract="0.13953473"
                           z3="5.3738"
                           zFract="0.24935276"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34501"
                           xFract="0.13137142"
                           y3="2.89916"
                           yFract="0.64639519"
                           z3="5.51923"
                           zFract="0.24862096"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66587"
                           xFract="0.64000835"
                           y3="0.61867"
                           yFract="0.13793834"
                           z3="5.52009"
                           zFract="0.24865882"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94533"
                           xFract="0.638568"
                           y3="2.85883"
                           yFract="0.63740324"
                           z3="5.75978"
                           zFract="0.2525269"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18174"
                           xFract="0.2709979"
                           y3="1.35776"
                           yFract="0.30272546"
                           z3="7.44115"
                           zFract="0.34228413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51854"
                           xFract="0.28259218"
                           y3="3.58037"
                           yFract="0.79827742"
                           z3="7.88054"
                           zFract="0.35543183"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77388"
                           xFract="0.76982825"
                           y3="1.37852"
                           yFract="0.3073541"
                           z3="7.96797"
                           zFract="0.35960915"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08402"
                           xFract="0.78322198"
                           y3="3.53852"
                           yFract="0.78894656"
                           z3="8.08755"
                           zFract="0.35785944"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.09845"
                           xFract="0.72136713"
                           y3="2.37985"
                           yFract="0.53061011"
                           z3="10.33826"
                           zFract="0.46875847"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3506"
                           xFract="0.94396241"
                           y3="4.29599"
                           yFract="0.95783167"
                           z3="8.87279"
                           zFract="0.38996339"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18878"
                           xFract="0.42239624"
                           y3="0.00683"
                           yFract="0.00152281"
                           z3="8.3386"
                           zFract="0.38683442"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25314"
                           xFract="0.4045586"
                           y3="2.0202"
                           yFract="0.45042273"
                           z3="8.47075"
                           zFract="0.38663146"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.02473"
                           xFract="0.12814089"
                           y3="0.6300"
                           yFract="0.14046447"
                           z3="5.36991"
                           zFract="0.24918002"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34505"
                           xFract="0.13117813"
                           y3="2.90097"
                           yFract="0.64679875"
                           z3="5.52227"
                           zFract="0.24876116"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66144"
                           xFract="0.63856772"
                           y3="0.62393"
                           yFract="0.13911111"
                           z3="5.53237"
                           zFract="0.24924182"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94635"
                           xFract="0.63894178"
                           y3="2.85724"
                           yFract="0.63704873"
                           z3="5.77801"
                           zFract="0.25338615"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18471"
                           xFract="0.27200968"
                           y3="1.35382"
                           yFract="0.301847"
                           z3="7.43777"
                           zFract="0.34212277"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51204"
                           xFract="0.28048703"
                           y3="3.58801"
                           yFract="0.79998083"
                           z3="7.8549"
                           zFract="0.35422891"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76225"
                           xFract="0.76660582"
                           y3="1.38729"
                           yFract="0.30930945"
                           z3="7.98497"
                           zFract="0.36042961"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06442"
                           xFract="0.78155513"
                           y3="3.51941"
                           yFract="0.78468581"
                           z3="8.07671"
                           zFract="0.35743681"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.15696"
                           xFract="0.73530321"
                           y3="2.35622"
                           yFract="0.52534157"
                           z3="10.31688"
                           zFract="0.46762105"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34681"
                           xFract="0.94236563"
                           y3="4.30377"
                           yFract="0.9595663"
                           z3="8.91776"
                           zFract="0.39208165"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.16283"
                           xFract="0.41691511"
                           y3="0.01101"
                           yFract="0.00245478"
                           z3="8.33551"
                           zFract="0.38675662"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.26441"
                           xFract="0.40636203"
                           y3="2.02358"
                           yFract="0.45117633"
                           z3="8.45065"
                           zFract="0.38564559"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.02456"
                           xFract="0.12740167"
                           y3="0.63636"
                           yFract="0.14188249"
                           z3="5.36298"
                           zFract="0.24884314"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34244"
                           xFract="0.13091122"
                           y3="2.89883"
                           yFract="0.64632161"
                           z3="5.51993"
                           zFract="0.24866193"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65729"
                           xFract="0.63753217"
                           y3="0.62603"
                           yFract="0.13957932"
                           z3="5.53445"
                           zFract="0.24934836"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94734"
                           xFract="0.63904655"
                           y3="2.85802"
                           yFract="0.63722264"
                           z3="5.78317"
                           zFract="0.25362528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17988"
                           xFract="0.27116697"
                           y3="1.3530"
                           yFract="0.30166417"
                           z3="7.43702"
                           zFract="0.34210272"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48607"
                           xFract="0.27309509"
                           y3="3.60936"
                           yFract="0.80474101"
                           z3="7.82691"
                           zFract="0.35294847"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76311"
                           xFract="0.76879786"
                           y3="1.36905"
                           yFract="0.30524267"
                           z3="7.99196"
                           zFract="0.36078716"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06127"
                           xFract="0.7799588"
                           y3="3.5283"
                           yFract="0.78666792"
                           z3="8.07795"
                           zFract="0.35748952"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.21607"
                           xFract="0.74881553"
                           y3="2.33745"
                           yFract="0.52115662"
                           z3="10.30045"
                           zFract="0.46670717"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34237"
                           xFract="0.94197371"
                           y3="4.29957"
                           yFract="0.95862987"
                           z3="8.94704"
                           zFract="0.39348202"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1452"
                           xFract="0.41418975"
                           y3="0.00486"
                           yFract="0.00108358"
                           z3="8.33721"
                           zFract="0.38689792"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.2649"
                           xFract="0.40588923"
                           y3="2.02869"
                           yFract="0.45231566"
                           z3="8.44624"
                           zFract="0.38542771"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.02414"
                           xFract="0.1255879"
                           y3="0.65196"
                           yFract="0.14536066"
                           z3="5.34599"
                           zFract="0.24801723"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33606"
                           xFract="0.13025975"
                           y3="2.89359"
                           yFract="0.64515331"
                           z3="5.51419"
                           zFract="0.24841846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64714"
                           xFract="0.63500013"
                           y3="0.63116"
                           yFract="0.1407231"
                           z3="5.53955"
                           zFract="0.24960954"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94978"
                           xFract="0.63930614"
                           y3="2.85993"
                           yFract="0.63764849"
                           z3="5.79582"
                           zFract="0.25421149"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16805"
                           xFract="0.26910201"
                           y3="1.3510"
                           yFract="0.30121825"
                           z3="7.43518"
                           zFract="0.34205344"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42244"
                           xFract="0.25498501"
                           y3="3.66166"
                           yFract="0.81640179"
                           z3="7.75832"
                           zFract="0.34981074"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76521"
                           xFract="0.77416833"
                           y3="1.32435"
                           yFract="0.29527638"
                           z3="8.00907"
                           zFract="0.36166249"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05354"
                           xFract="0.77604544"
                           y3="3.55008"
                           yFract="0.79152397"
                           z3="8.08098"
                           zFract="0.35761831"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.36088"
                           xFract="0.78192038"
                           y3="2.29145"
                           yFract="0.51090049"
                           z3="10.26018"
                           zFract="0.46446743"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33148"
                           xFract="0.9410134"
                           y3="4.28926"
                           yFract="0.95633116"
                           z3="9.01878"
                           zFract="0.39691317"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10198"
                           xFract="0.40750777"
                           y3="-0.01021"
                           yFract="-0.00227642"
                           z3="8.34138"
                           zFract="0.38724441"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.2661"
                           xFract="0.40473073"
                           y3="2.04121"
                           yFract="0.45510711"
                           z3="8.43542"
                           zFract="0.38489318"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0249"
                           xFract="0.12523283"
                           y3="0.65648"
                           yFract="0.14636844"
                           z3="5.33453"
                           zFract="0.24746715"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3324"
                           xFract="0.12943777"
                           y3="2.89462"
                           yFract="0.64538296"
                           z3="5.50646"
                           zFract="0.24806283"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64744"
                           xFract="0.63520806"
                           y3="0.62981"
                           yFract="0.14042211"
                           z3="5.53784"
                           zFract="0.2495303"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94695"
                           xFract="0.63845138"
                           y3="2.8627"
                           yFract="0.63826609"
                           z3="5.79465"
                           zFract="0.25415987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16489"
                           xFract="0.26802574"
                           y3="1.35519"
                           yFract="0.30215245"
                           z3="7.44777"
                           zFract="0.34264917"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40546"
                           xFract="0.25191885"
                           y3="3.65971"
                           yFract="0.81596702"
                           z3="7.73366"
                           zFract="0.34870029"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75449"
                           xFract="0.77213361"
                           y3="1.32401"
                           yFract="0.29520057"
                           z3="8.01184"
                           zFract="0.36182459"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04123"
                           xFract="0.77181304"
                           y3="3.56676"
                           yFract="0.79524294"
                           z3="8.09109"
                           zFract="0.35810266"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.43442"
                           xFract="0.7985112"
                           y3="2.27008"
                           yFract="0.50613584"
                           z3="10.24434"
                           zFract="0.46354407"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32369"
                           xFract="0.9410478"
                           y3="4.27539"
                           yFract="0.95323871"
                           z3="9.04219"
                           zFract="0.39806259"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.08291"
                           xFract="0.40542028"
                           y3="-0.02461"
                           yFract="-0.00548703"
                           z3="8.33841"
                           zFract="0.38718346"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.26839"
                           xFract="0.40351196"
                           y3="2.05617"
                           yFract="0.45844258"
                           z3="8.4291"
                           zFract="0.3845636"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.02549"
                           xFract="0.12495373"
                           y3="0.66002"
                           yFract="0.14715771"
                           z3="5.32553"
                           zFract="0.24703519"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32953"
                           xFract="0.12879406"
                           y3="2.89542"
                           yFract="0.64556132"
                           z3="5.5004"
                           zFract="0.24778405"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64767"
                           xFract="0.63537025"
                           y3="0.62875"
                           yFract="0.14018577"
                           z3="5.53649"
                           zFract="0.24946776"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94473"
                           xFract="0.63778229"
                           y3="2.86486"
                           yFract="0.63874768"
                           z3="5.79374"
                           zFract="0.25411976"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16241"
                           xFract="0.26718089"
                           y3="1.35848"
                           yFract="0.30288599"
                           z3="7.45764"
                           zFract="0.3431162"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.39214"
                           xFract="0.24951364"
                           y3="3.65818"
                           yFract="0.81562589"
                           z3="7.71432"
                           zFract="0.3478294"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74608"
                           xFract="0.77053881"
                           y3="1.32373"
                           yFract="0.29513815"
                           z3="8.01402"
                           zFract="0.36195211"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03158"
                           xFract="0.76849361"
                           y3="3.57985"
                           yFract="0.79816148"
                           z3="8.09902"
                           zFract="0.35848254"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.49211"
                           xFract="0.81152575"
                           y3="2.25332"
                           yFract="0.50239904"
                           z3="10.23191"
                           zFract="0.46281952"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31759"
                           xFract="0.94107685"
                           y3="4.26451"
                           yFract="0.95081291"
                           z3="9.06055"
                           zFract="0.39896403"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.06796"
                           xFract="0.40378502"
                           y3="-0.03591"
                           yFract="-0.00800647"
                           z3="8.33608"
                           zFract="0.38713561"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.27019"
                           xFract="0.40255608"
                           y3="2.06791"
                           yFract="0.46106013"
                           z3="8.42415"
                           zFract="0.38430541"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.02667"
                           xFract="0.12439554"
                           y3="0.6671"
                           yFract="0.14873627"
                           z3="5.30754"
                           zFract="0.24617174"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32378"
                           xFract="0.12750472"
                           y3="2.89702"
                           yFract="0.64591806"
                           z3="5.48827"
                           zFract="0.24722604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64813"
                           xFract="0.63569353"
                           y3="0.62664"
                           yFract="0.13971533"
                           z3="5.53379"
                           zFract="0.24934265"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94029"
                           xFract="0.6364419"
                           y3="2.8692"
                           yFract="0.63971533"
                           z3="5.79191"
                           zFract="0.25403904"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15745"
                           xFract="0.2654923"
                           y3="1.36505"
                           yFract="0.30435083"
                           z3="7.47738"
                           zFract="0.34405027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.3655"
                           xFract="0.24470431"
                           y3="3.65511"
                           yFract="0.81494141"
                           z3="7.67563"
                           zFract="0.34608718"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72925"
                           xFract="0.76734505"
                           y3="1.32319"
                           yFract="0.29501775"
                           z3="8.01836"
                           zFract="0.36220621"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01227"
                           xFract="0.76185281"
                           y3="3.60603"
                           yFract="0.80399856"
                           z3="8.11487"
                           zFract="0.35924185"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.60748"
                           xFract="0.83755404"
                           y3="2.21979"
                           yFract="0.49492321"
                           z3="10.20705"
                           zFract="0.46137048"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.30538"
                           xFract="0.94113302"
                           y3="4.24275"
                           yFract="0.94596131"
                           z3="9.09727"
                           zFract="0.40076693"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.03804"
                           xFract="0.40050951"
                           y3="-0.0585"
                           yFract="-0.01304313"
                           z3="8.33142"
                           zFract="0.38703995"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.27378"
                           xFract="0.40064239"
                           y3="2.09139"
                           yFract="0.46629522"
                           z3="8.41424"
                           zFract="0.38378859"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.02604"
                           xFract="0.12469023"
                           y3="0.66335"
                           yFract="0.14790017"
                           z3="5.31707"
                           zFract="0.24662915"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32682"
                           xFract="0.12818684"
                           y3="2.89617"
                           yFract="0.64572854"
                           z3="5.4947"
                           zFract="0.24752186"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64788"
                           xFract="0.6355208"
                           y3="0.62776"
                           yFract="0.13996504"
                           z3="5.53522"
                           zFract="0.24940893"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94264"
                           xFract="0.63715167"
                           y3="2.8669"
                           yFract="0.63920252"
                           z3="5.79288"
                           zFract="0.25408183"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16008"
                           xFract="0.26638725"
                           y3="1.36157"
                           yFract="0.30357493"
                           z3="7.46693"
                           zFract="0.34355578"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.37961"
                           xFract="0.24725226"
                           y3="3.65673"
                           yFract="0.8153026"
                           z3="7.69612"
                           zFract="0.34700986"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73816"
                           xFract="0.7690354"
                           y3="1.32348"
                           yFract="0.29508241"
                           z3="8.01606"
                           zFract="0.36207157"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0225"
                           xFract="0.765371"
                           y3="3.59216"
                           yFract="0.80090611"
                           z3="8.10647"
                           zFract="0.35883944"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.54637"
                           xFract="0.82376724"
                           y3="2.23755"
                           yFract="0.49888297"
                           z3="10.22022"
                           zFract="0.46213811"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31185"
                           xFract="0.94110442"
                           y3="4.25427"
                           yFract="0.94852981"
                           z3="9.07782"
                           zFract="0.39981196"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.05388"
                           xFract="0.40224242"
                           y3="-0.04653"
                           yFract="-0.0103743"
                           z3="8.33389"
                           zFract="0.38709071"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.27187"
                           xFract="0.40165475"
                           y3="2.07895"
                           yFract="0.4635216"
                           z3="8.41949"
                           zFract="0.38406241"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.02916"
                           xFract="0.12560772"
                           y3="0.66052"
                           yFract="0.14726919"
                           z3="5.32232"
                           zFract="0.24687241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32426"
                           xFract="0.12769414"
                           y3="2.89615"
                           yFract="0.64572408"
                           z3="5.49186"
                           zFract="0.24739538"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65037"
                           xFract="0.63610881"
                           y3="0.6268"
                           yFract="0.139751"
                           z3="5.53866"
                           zFract="0.24956554"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93846"
                           xFract="0.6361914"
                           y3="2.86827"
                           yFract="0.63950797"
                           z3="5.78418"
                           zFract="0.25368141"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14656"
                           xFract="0.26372013"
                           y3="1.36205"
                           yFract="0.30368195"
                           z3="7.47624"
                           zFract="0.34403296"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.39083"
                           xFract="0.25092187"
                           y3="3.64322"
                           yFract="0.81229042"
                           z3="7.70706"
                           zFract="0.34751586"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72984"
                           xFract="0.76600975"
                           y3="1.33624"
                           yFract="0.29792737"
                           z3="8.0137"
                           zFract="0.36196299"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01181"
                           xFract="0.76292893"
                           y3="3.59554"
                           yFract="0.80165971"
                           z3="8.11411"
                           zFract="0.35922486"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.57392"
                           xFract="0.83052394"
                           y3="2.22467"
                           yFract="0.49601125"
                           z3="10.22363"
                           zFract="0.46224091"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31168"
                           xFract="0.94122371"
                           y3="4.2529"
                           yFract="0.94822435"
                           z3="9.05463"
                           zFract="0.39872134"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.04462"
                           xFract="0.40155505"
                           y3="-0.05646"
                           yFract="-0.01258829"
                           z3="8.32413"
                           zFract="0.38667384"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.27929"
                           xFract="0.40145553"
                           y3="2.09366"
                           yFract="0.46680133"
                           z3="8.42292"
                           zFract="0.38417815"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03665"
                           xFract="0.12781209"
                           y3="0.65371"
                           yFract="0.14575084"
                           z3="5.3349"
                           zFract="0.24745532"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31811"
                           xFract="0.12651183"
                           y3="2.89609"
                           yFract="0.64571071"
                           z3="5.48506"
                           zFract="0.24709261"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65632"
                           xFract="0.63751568"
                           y3="0.62449"
                           yFract="0.13923596"
                           z3="5.54692"
                           zFract="0.24994168"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92843"
                           xFract="0.63389025"
                           y3="2.87153"
                           yFract="0.64023482"
                           z3="5.76332"
                           zFract="0.25272136"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11412"
                           xFract="0.2573197"
                           y3="1.36321"
                           yFract="0.30394059"
                           z3="7.49858"
                           zFract="0.34517795"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41773"
                           xFract="0.25972306"
                           y3="3.6108"
                           yFract="0.80506207"
                           z3="7.73328"
                           zFract="0.34872865"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70987"
                           xFract="0.75874825"
                           y3="1.36686"
                           yFract="0.30475439"
                           z3="8.00803"
                           zFract="0.36170214"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98618"
                           xFract="0.75707319"
                           y3="3.60365"
                           yFract="0.80346791"
                           z3="8.13244"
                           zFract="0.36014953"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.63998"
                           xFract="0.84672708"
                           y3="2.19377"
                           yFract="0.48912181"
                           z3="10.23181"
                           zFract="0.46248758"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31129"
                           xFract="0.94151371"
                           y3="4.24961"
                           yFract="0.94749081"
                           z3="8.99902"
                           zFract="0.39610597"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.02239"
                           xFract="0.39990062"
                           y3="-0.08026"
                           yFract="-0.01789473"
                           z3="8.30074"
                           zFract="0.3856749"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.29709"
                           xFract="0.40097962"
                           y3="2.12893"
                           yFract="0.47466511"
                           z3="8.43113"
                           zFract="0.38445499"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.03435"
                           xFract="0.12713642"
                           y3="0.65579"
                           yFract="0.14621459"
                           z3="5.33105"
                           zFract="0.24727695"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31999"
                           xFract="0.12687307"
                           y3="2.89611"
                           yFract="0.64571516"
                           z3="5.48714"
                           zFract="0.24718522"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6545"
                           xFract="0.63708496"
                           y3="0.6252"
                           yFract="0.13939426"
                           z3="5.54439"
                           zFract="0.24982646"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9315"
                           xFract="0.63459483"
                           y3="2.87053"
                           yFract="0.64001186"
                           z3="5.76971"
                           zFract="0.25301546"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12405"
                           xFract="0.25927833"
                           y3="1.36286"
                           yFract="0.30386255"
                           z3="7.49174"
                           zFract="0.34482737"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40949"
                           xFract="0.25702829"
                           y3="3.62072"
                           yFract="0.80727383"
                           z3="7.72525"
                           zFract="0.34835725"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71598"
                           xFract="0.76097014"
                           y3="1.35749"
                           yFract="0.30266526"
                           z3="8.00976"
                           zFract="0.36178173"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99403"
                           xFract="0.75886625"
                           y3="3.60117"
                           yFract="0.80291497"
                           z3="8.12683"
                           zFract="0.35986651"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.61976"
                           xFract="0.84176842"
                           y3="2.20322"
                           yFract="0.49122877"
                           z3="10.22931"
                           zFract="0.46241227"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31141"
                           xFract="0.94142473"
                           y3="4.25062"
                           yFract="0.947716"
                           z3="9.01604"
                           zFract="0.39690643"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.02919"
                           xFract="0.40040562"
                           y3="-0.07297"
                           yFract="-0.01626935"
                           z3="8.3079"
                           zFract="0.3859807"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.29164"
                           xFract="0.40112434"
                           y3="2.11814"
                           yFract="0.47225938"
                           z3="8.42862"
                           zFract="0.38437039"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.03616"
                           xFract="0.12802833"
                           y3="0.65091"
                           yFract="0.14512655"
                           z3="5.34243"
                           zFract="0.24781644"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31787"
                           xFract="0.12685304"
                           y3="2.8926"
                           yFract="0.64493258"
                           z3="5.49462"
                           zFract="0.24754988"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65418"
                           xFract="0.63684873"
                           y3="0.62677"
                           yFract="0.13974431"
                           z3="5.5549"
                           zFract="0.2503203"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92921"
                           xFract="0.6341621"
                           y3="2.87044"
                           yFract="0.6399918"
                           z3="5.75572"
                           zFract="0.25236259"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11047"
                           xFract="0.25497811"
                           y3="1.37794"
                           yFract="0.30722478"
                           z3="7.50831"
                           zFract="0.34562264"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40383"
                           xFract="0.25588962"
                           y3="3.62112"
                           yFract="0.80736301"
                           z3="7.72267"
                           zFract="0.34825127"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71766"
                           xFract="0.76165033"
                           y3="1.35429"
                           yFract="0.30195179"
                           z3="7.99998"
                           zFract="0.3613211"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00001"
                           xFract="0.76024893"
                           y3="3.59913"
                           yFract="0.80246013"
                           z3="8.12925"
                           zFract="0.35996676"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.6527"
                           xFract="0.85065335"
                           y3="2.18056"
                           yFract="0.48617651"
                           z3="10.23556"
                           zFract="0.46264975"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31128"
                           xFract="0.94038005"
                           y3="4.2598"
                           yFract="0.94976277"
                           z3="8.96955"
                           zFract="0.39469949"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.01975"
                           xFract="0.39954128"
                           y3="-0.08162"
                           yFract="-0.01819795"
                           z3="8.30823"
                           zFract="0.38603794"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.28852"
                           xFract="0.40016242"
                           y3="2.12137"
                           yFract="0.47297954"
                           z3="8.44395"
                           zFract="0.3850968"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.03736"
                           xFract="0.12861906"
                           y3="0.64768"
                           yFract="0.14440639"
                           z3="5.34997"
                           zFract="0.24817388"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31646"
                           xFract="0.12683811"
                           y3="2.89028"
                           yFract="0.64441531"
                           z3="5.49957"
                           zFract="0.24779121"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65397"
                           xFract="0.63669263"
                           y3="0.62781"
                           yFract="0.13997619"
                           z3="5.56186"
                           zFract="0.25064733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92768"
                           xFract="0.63387408"
                           y3="2.87037"
                           yFract="0.63997619"
                           z3="5.74644"
                           zFract="0.25192958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10148"
                           xFract="0.25213057"
                           y3="1.38793"
                           yFract="0.30945214"
                           z3="7.51929"
                           zFract="0.3461496"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40007"
                           xFract="0.25513383"
                           y3="3.62138"
                           yFract="0.80742098"
                           z3="7.72096"
                           zFract="0.34818105"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71878"
                           xFract="0.76210342"
                           y3="1.35216"
                           yFract="0.30147688"
                           z3="7.9935"
                           zFract="0.3610159"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00397"
                           xFract="0.76116445"
                           y3="3.59778"
                           yFract="0.80215914"
                           z3="8.13086"
                           zFract="0.3600335"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.67454"
                           xFract="0.85654382"
                           y3="2.16554"
                           yFract="0.48282766"
                           z3="10.23971"
                           zFract="0.46280749"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3112"
                           xFract="0.93968933"
                           y3="4.26588"
                           yFract="0.95111836"
                           z3="8.93874"
                           zFract="0.39323688"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.01349"
                           xFract="0.39896742"
                           y3="-0.08735"
                           yFract="-0.01947551"
                           z3="8.30845"
                           zFract="0.38607595"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.28645"
                           xFract="0.39952456"
                           y3="2.12351"
                           yFract="0.47345667"
                           z3="8.45411"
                           zFract="0.38557824"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.03639"
                           xFract="0.12838599"
                           y3="0.64809"
                           yFract="0.14449781"
                           z3="5.35425"
                           zFract="0.2483778"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31373"
                           xFract="0.12679678"
                           y3="2.8859"
                           yFract="0.64343875"
                           z3="5.50658"
                           zFract="0.24813692"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64838"
                           xFract="0.63536758"
                           y3="0.63001"
                           yFract="0.1404667"
                           z3="5.57328"
                           zFract="0.25119824"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92958"
                           xFract="0.63440689"
                           y3="2.86888"
                           yFract="0.63964398"
                           z3="5.73872"
                           zFract="0.25156259"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1018"
                           xFract="0.25175151"
                           y3="1.3919"
                           yFract="0.31033729"
                           z3="7.54798"
                           zFract="0.34749477"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40747"
                           xFract="0.25671328"
                           y3="3.62004"
                           yFract="0.80712222"
                           z3="7.6990"
                           zFract="0.34712654"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71671"
                           xFract="0.76041935"
                           y3="1.36372"
                           yFract="0.3040543"
                           z3="7.97718"
                           zFract="0.36023308"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98892"
                           xFract="0.75899008"
                           y3="3.59116"
                           yFract="0.80068315"
                           z3="8.12016"
                           zFract="0.35958348"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.70387"
                           xFract="0.86491519"
                           y3="2.14122"
                           yFract="0.47740529"
                           z3="10.23404"
                           zFract="0.46249614"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3082"
                           xFract="0.93731457"
                           y3="4.28204"
                           yFract="0.95472139"
                           z3="8.91176"
                           zFract="0.39194646"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.0143"
                           xFract="0.39953606"
                           y3="-0.09106"
                           yFract="-0.02030269"
                           z3="8.31394"
                           zFract="0.38633866"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.28428"
                           xFract="0.40019344"
                           y3="2.11371"
                           yFract="0.47127167"
                           z3="8.47284"
                           zFract="0.38648398"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0355"
                           xFract="0.12817172"
                           y3="0.64847"
                           yFract="0.14458253"
                           z3="5.35818"
                           zFract="0.24856503"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31121"
                           xFract="0.12675606"
                           y3="2.88188"
                           yFract="0.64254245"
                           z3="5.5130"
                           zFract="0.24845361"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64325"
                           xFract="0.63415257"
                           y3="0.63202"
                           yFract="0.14091485"
                           z3="5.58375"
                           zFract="0.25170334"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93131"
                           xFract="0.6348935"
                           y3="2.86751"
                           yFract="0.63933852"
                           z3="5.73163"
                           zFract="0.25122559"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10209"
                           xFract="0.25140331"
                           y3="1.39554"
                           yFract="0.31114887"
                           z3="7.5743"
                           zFract="0.34872883"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41425"
                           xFract="0.25816066"
                           y3="3.61881"
                           yFract="0.80684798"
                           z3="7.67887"
                           zFract="0.3461599"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71482"
                           xFract="0.7588767"
                           y3="1.37432"
                           yFract="0.30641767"
                           z3="7.96221"
                           zFract="0.359515"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97511"
                           xFract="0.75699435"
                           y3="3.58509"
                           yFract="0.79932978"
                           z3="8.11035"
                           zFract="0.35917093"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.73077"
                           xFract="0.87259354"
                           y3="2.11891"
                           yFract="0.47243106"
                           z3="10.22884"
                           zFract="0.4622106"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.30544"
                           xFract="0.93513393"
                           y3="4.29687"
                           yFract="0.95802788"
                           z3="8.88701"
                           zFract="0.3907627"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.01504"
                           xFract="0.40005674"
                           y3="-0.09446"
                           yFract="-0.02106075"
                           z3="8.31898"
                           zFract="0.38657984"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.28229"
                           xFract="0.40080717"
                           y3="2.10472"
                           yFract="0.46926727"
                           z3="8.49002"
                           zFract="0.38731476"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.03484"
                           xFract="0.12718117"
                           y3="0.65624"
                           yFract="0.14631493"
                           z3="5.35258"
                           zFract="0.24828992"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30728"
                           xFract="0.12628281"
                           y3="2.8793"
                           yFract="0.64196722"
                           z3="5.51078"
                           zFract="0.24836459"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63548"
                           xFract="0.63268483"
                           y3="0.63171"
                           yFract="0.14084573"
                           z3="5.58629"
                           zFract="0.25184604"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93319"
                           xFract="0.63530028"
                           y3="2.86712"
                           yFract="0.63925157"
                           z3="5.72448"
                           zFract="0.2508837"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09966"
                           xFract="0.25184534"
                           y3="1.38733"
                           yFract="0.30931837"
                           z3="7.5993"
                           zFract="0.34992829"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41164"
                           xFract="0.25833577"
                           y3="3.61269"
                           yFract="0.80548347"
                           z3="7.67814"
                           zFract="0.34614324"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70826"
                           xFract="0.75713867"
                           y3="1.37855"
                           yFract="0.30736078"
                           z3="7.94268"
                           zFract="0.35860604"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97708"
                           xFract="0.75671661"
                           y3="3.59102"
                           yFract="0.80065193"
                           z3="8.09757"
                           zFract="0.35855277"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.75625"
                           xFract="0.87963308"
                           y3="2.09988"
                           yFract="0.46818814"
                           z3="10.2127"
                           zFract="0.46140786"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.29944"
                           xFract="0.93332313"
                           y3="4.30273"
                           yFract="0.95933442"
                           z3="8.86598"
                           zFract="0.38977867"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.01511"
                           xFract="0.40112869"
                           y3="-0.10399"
                           yFract="-0.02318556"
                           z3="8.32777"
                           zFract="0.38700999"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.29451"
                           xFract="0.4026632"
                           y3="2.10928"
                           yFract="0.47028396"
                           z3="8.50591"
                           zFract="0.38802109"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.03426"
                           xFract="0.12630271"
                           y3="0.66314"
                           yFract="0.14785335"
                           z3="5.34761"
                           zFract="0.24804573"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3038"
                           xFract="0.12586436"
                           y3="2.87701"
                           yFract="0.64145664"
                           z3="5.5088"
                           zFract="0.2482851"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6286"
                           xFract="0.63138693"
                           y3="0.63142"
                           yFract="0.14078107"
                           z3="5.58853"
                           zFract="0.25197199"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93486"
                           xFract="0.6356609"
                           y3="2.86678"
                           yFract="0.63917576"
                           z3="5.71814"
                           zFract="0.25058052"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.0975"
                           xFract="0.25223629"
                           y3="1.38005"
                           yFract="0.30769522"
                           z3="7.62148"
                           zFract="0.35099246"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40932"
                           xFract="0.25849032"
                           y3="3.60726"
                           yFract="0.8042728"
                           z3="7.67749"
                           zFract="0.34612835"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70244"
                           xFract="0.7555959"
                           y3="1.38231"
                           yFract="0.30819911"
                           z3="7.92536"
                           zFract="0.35779992"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97883"
                           xFract="0.75646964"
                           y3="3.59629"
                           yFract="0.80182693"
                           z3="8.08623"
                           zFract="0.35800425"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.77885"
                           xFract="0.88587705"
                           y3="2.0830"
                           yFract="0.46442459"
                           z3="10.19839"
                           zFract="0.46069613"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.29412"
                           xFract="0.9317171"
                           y3="4.30793"
                           yFract="0.96049381"
                           z3="8.84733"
                           zFract="0.388906"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.01517"
                           xFract="0.40207988"
                           y3="-0.11245"
                           yFract="-0.02507179"
                           z3="8.33556"
                           zFract="0.38739125"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.30535"
                           xFract="0.4043102"
                           y3="2.11332"
                           yFract="0.47118472"
                           z3="8.52001"
                           zFract="0.38864788"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.03309"
                           xFract="0.12454497"
                           y3="0.67693"
                           yFract="0.15092796"
                           z3="5.33767"
                           zFract="0.24755741"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29682"
                           xFract="0.12502359"
                           y3="2.87243"
                           yFract="0.64043548"
                           z3="5.50486"
                           zFract="0.24812712"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61482"
                           xFract="0.62878505"
                           y3="0.63086"
                           yFract="0.14065621"
                           z3="5.59303"
                           zFract="0.25222486"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9382"
                           xFract="0.63638325"
                           y3="2.86609"
                           yFract="0.63902192"
                           z3="5.70546"
                           zFract="0.24997418"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09319"
                           xFract="0.25302122"
                           y3="1.36548"
                           yFract="0.3044467"
                           z3="7.66584"
                           zFract="0.35312079"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40469"
                           xFract="0.25880245"
                           y3="3.59639"
                           yFract="0.80184923"
                           z3="7.6762"
                           zFract="0.34609904"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.6908"
                           xFract="0.75251147"
                           y3="1.38982"
                           yFract="0.30987354"
                           z3="7.89071"
                           zFract="0.35618723"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98232"
                           xFract="0.75597487"
                           y3="3.60682"
                           yFract="0.80417469"
                           z3="8.06356"
                           zFract="0.35690771"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.82407"
                           xFract="0.89837107"
                           y3="2.04922"
                           yFract="0.45689302"
                           z3="10.16976"
                           zFract="0.45927217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.28349"
                           xFract="0.92850696"
                           y3="4.31833"
                           yFract="0.96281259"
                           z3="8.81001"
                           zFract="0.38715968"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.01529"
                           xFract="0.40398114"
                           y3="-0.12936"
                           yFract="-0.02884204"
                           z3="8.35116"
                           zFract="0.38815468"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.32703"
                           xFract="0.40760419"
                           y3="2.1214"
                           yFract="0.47298623"
                           z3="8.54821"
                           zFract="0.38990144"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.03393"
                           xFract="0.12580688"
                           y3="0.66703"
                           yFract="0.14872066"
                           z3="5.34481"
                           zFract="0.24790817"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30183"
                           xFract="0.12562677"
                           y3="2.87572"
                           yFract="0.64116902"
                           z3="5.50769"
                           zFract="0.2482406"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62471"
                           xFract="0.63065265"
                           y3="0.63126"
                           yFract="0.1407454"
                           z3="5.5898"
                           zFract="0.25204336"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9358"
                           xFract="0.63586373"
                           y3="2.86659"
                           yFract="0.6391334"
                           z3="5.71456"
                           zFract="0.25040933"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09629"
                           xFract="0.25245882"
                           y3="1.37594"
                           yFract="0.30677886"
                           z3="7.63399"
                           zFract="0.35159266"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40802"
                           xFract="0.25857995"
                           y3="3.60419"
                           yFract="0.80358831"
                           z3="7.67713"
                           zFract="0.34612026"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69916"
                           xFract="0.75472633"
                           y3="1.38443"
                           yFract="0.30867179"
                           z3="7.91559"
                           zFract="0.35734519"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97981"
                           xFract="0.75632924"
                           y3="3.59926"
                           yFract="0.80248912"
                           z3="8.07984"
                           zFract="0.35769517"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.7916"
                           xFract="0.8893993"
                           y3="2.07348"
                           yFract="0.46230201"
                           z3="10.19031"
                           zFract="0.46029427"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.29112"
                           xFract="0.9308117"
                           y3="4.31086"
                           yFract="0.96114708"
                           z3="8.83681"
                           zFract="0.38841375"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.0152"
                           xFract="0.40261433"
                           y3="-0.11721"
                           yFract="-0.02613308"
                           z3="8.33996"
                           zFract="0.38760657"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.31146"
                           xFract="0.40523933"
                           y3="2.11559"
                           yFract="0.47169084"
                           z3="8.52796"
                           zFract="0.38900129"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.03157"
                           xFract="0.12568603"
                           y3="0.66401"
                           yFract="0.14804732"
                           z3="5.34948"
                           zFract="0.24814021"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30462"
                           xFract="0.12608175"
                           y3="2.87648"
                           yFract="0.64133847"
                           z3="5.51078"
                           zFract="0.24837697"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61824"
                           xFract="0.62917747"
                           y3="0.63328"
                           yFract="0.14119578"
                           z3="5.58464"
                           zFract="0.25181537"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92664"
                           xFract="0.63345089"
                           y3="2.87237"
                           yFract="0.64042211"
                           z3="5.70814"
                           zFract="0.25012341"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08978"
                           xFract="0.2508815"
                           y3="1.37881"
                           yFract="0.30741875"
                           z3="7.65537"
                           zFract="0.35261471"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40949"
                           xFract="0.25895744"
                           y3="3.60335"
                           yFract="0.80340102"
                           z3="7.67813"
                           zFract="0.34616457"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70128"
                           xFract="0.75496737"
                           y3="1.38595"
                           yFract="0.30901068"
                           z3="7.8915"
                           zFract="0.3562007"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98077"
                           xFract="0.75676806"
                           y3="3.59698"
                           yFract="0.80198077"
                           z3="8.06062"
                           zFract="0.35678999"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.81803"
                           xFract="0.89650034"
                           y3="2.05555"
                           yFract="0.45830435"
                           z3="10.16975"
                           zFract="0.45927856"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.28694"
                           xFract="0.92978146"
                           y3="4.31286"
                           yFract="0.961593"
                           z3="8.8239"
                           zFract="0.38781377"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.01357"
                           xFract="0.40488807"
                           y3="-0.14052"
                           yFract="-0.03133027"
                           z3="8.34965"
                           zFract="0.38810708"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.32436"
                           xFract="0.40666041"
                           y3="2.12525"
                           yFract="0.47384462"
                           z3="8.53714"
                           zFract="0.38938077"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.02963"
                           xFract="0.1255853"
                           y3="0.66154"
                           yFract="0.14749661"
                           z3="5.35332"
                           zFract="0.24833099"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30692"
                           xFract="0.12645755"
                           y3="2.8771"
                           yFract="0.64147671"
                           z3="5.51332"
                           zFract="0.24848906"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61291"
                           xFract="0.62796377"
                           y3="0.63493"
                           yFract="0.14156366"
                           z3="5.58039"
                           zFract="0.2516276"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9191"
                           xFract="0.63146565"
                           y3="2.87712"
                           yFract="0.64148116"
                           z3="5.70286"
                           zFract="0.24988828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08443"
                           xFract="0.2495862"
                           y3="1.38116"
                           yFract="0.30794271"
                           z3="7.67295"
                           zFract="0.35345511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41069"
                           xFract="0.25926607"
                           y3="3.60266"
                           yFract="0.80324718"
                           z3="7.67896"
                           zFract="0.34620139"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70303"
                           xFract="0.75516576"
                           y3="1.38721"
                           yFract="0.30929161"
                           z3="7.8717"
                           zFract="0.35525999"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98156"
                           xFract="0.75712959"
                           y3="3.5951"
                           yFract="0.80156161"
                           z3="8.04482"
                           zFract="0.35604589"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.83976"
                           xFract="0.90233844"
                           y3="2.04081"
                           yFract="0.45501793"
                           z3="10.15283"
                           zFract="0.4584427"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.2835"
                           xFract="0.92893426"
                           y3="4.3145"
                           yFract="0.96195865"
                           z3="8.81328"
                           zFract="0.38732022"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.01223"
                           xFract="0.40675807"
                           y3="-0.15969"
                           yFract="-0.0356044"
                           z3="8.35762"
                           zFract="0.38851875"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.33497"
                           xFract="0.4078298"
                           y3="2.13319"
                           yFract="0.47561492"
                           z3="8.54469"
                           zFract="0.38969288"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.02597"
                           xFract="0.12492214"
                           y3="0.66114"
                           yFract="0.14740743"
                           z3="5.36227"
                           zFract="0.24876421"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30338"
                           xFract="0.12578094"
                           y3="2.87703"
                           yFract="0.6414611"
                           z3="5.51838"
                           zFract="0.24873797"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61136"
                           xFract="0.6273287"
                           y3="0.63795"
                           yFract="0.142237"
                           z3="5.57294"
                           zFract="0.25127577"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91352"
                           xFract="0.63003036"
                           y3="2.88033"
                           yFract="0.64219686"
                           z3="5.69745"
                           zFract="0.24964394"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09258"
                           xFract="0.25173269"
                           y3="1.37602"
                           yFract="0.3067967"
                           z3="7.68606"
                           zFract="0.35405831"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41649"
                           xFract="0.25997533"
                           y3="3.60637"
                           yFract="0.80407436"
                           z3="7.68084"
                           zFract="0.3462671"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70224"
                           xFract="0.75577492"
                           y3="1.38035"
                           yFract="0.30776211"
                           z3="7.85789"
                           zFract="0.35462259"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97845"
                           xFract="0.75641505"
                           y3="3.59612"
                           yFract="0.80178903"
                           z3="8.02919"
                           zFract="0.35531621"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.85233"
                           xFract="0.90574038"
                           y3="2.03206"
                           yFract="0.45306703"
                           z3="10.1494"
                           zFract="0.45825932"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.27977"
                           xFract="0.92807987"
                           y3="4.3157"
                           yFract="0.96222621"
                           z3="8.81197"
                           zFract="0.38726722"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.01654"
                           xFract="0.40895738"
                           y3="-0.17199"
                           yFract="-0.0383468"
                           z3="8.35515"
                           zFract="0.38841039"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.34254"
                           xFract="0.40916447"
                           y3="2.13435"
                           yFract="0.47587356"
                           z3="8.53495"
                           zFract="0.38920986"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.02456"
                           xFract="0.12466621"
                           y3="0.66099"
                           yFract="0.14737398"
                           z3="5.3657"
                           zFract="0.24893025"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30203"
                           xFract="0.12552328"
                           y3="2.8770"
                           yFract="0.64145441"
                           z3="5.52032"
                           zFract="0.24883338"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61077"
                           xFract="0.62708581"
                           y3="0.63911"
                           yFract="0.14249563"
                           z3="5.57008"
                           zFract="0.25114069"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91139"
                           xFract="0.62948196"
                           y3="2.88156"
                           yFract="0.6424711"
                           z3="5.69539"
                           zFract="0.24955091"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.0957"
                           xFract="0.25255467"
                           y3="1.37405"
                           yFract="0.30635747"
                           z3="7.69107"
                           zFract="0.35428882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41871"
                           xFract="0.26024682"
                           y3="3.60779"
                           yFract="0.80439096"
                           z3="7.68157"
                           zFract="0.34629274"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70194"
                           xFract="0.75600901"
                           y3="1.37772"
                           yFract="0.30717573"
                           z3="7.8526"
                           zFract="0.35437842"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97727"
                           xFract="0.75614361"
                           y3="3.59651"
                           yFract="0.80187598"
                           z3="8.02321"
                           zFract="0.35503701"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.85714"
                           xFract="0.90704346"
                           y3="2.0287"
                           yFract="0.45231789"
                           z3="10.14809"
                           zFract="0.45818929"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.27834"
                           xFract="0.92775232"
                           y3="4.31616"
                           yFract="0.96232877"
                           z3="8.81146"
                           zFract="0.38724653"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.01819"
                           xFract="0.40979948"
                           y3="-0.1767"
                           yFract="-0.03939694"
                           z3="8.35421"
                           zFract="0.38836918"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.34543"
                           xFract="0.40967432"
                           y3="2.13479"
                           yFract="0.47597166"
                           z3="8.53121"
                           zFract="0.38902444"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.02244"
                           xFract="0.12364773"
                           y3="0.66647"
                           yFract="0.1485958"
                           z3="5.3686"
                           zFract="0.24906395"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29443"
                           xFract="0.1241817"
                           y3="2.87585"
                           yFract="0.64119801"
                           z3="5.52423"
                           zFract="0.24904159"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60975"
                           xFract="0.62657875"
                           y3="0.6419"
                           yFract="0.14311769"
                           z3="5.56209"
                           zFract="0.25076224"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9107"
                           xFract="0.62936189"
                           y3="2.88144"
                           yFract="0.64244435"
                           z3="5.69056"
                           zFract="0.24932537"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09896"
                           xFract="0.25343814"
                           y3="1.37177"
                           yFract="0.30584912"
                           z3="7.69536"
                           zFract="0.35448549"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41428"
                           xFract="0.25953031"
                           y3="3.60653"
                           yFract="0.80411003"
                           z3="7.68053"
                           zFract="0.34625859"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70821"
                           xFract="0.75782981"
                           y3="1.37224"
                           yFract="0.30595391"
                           z3="7.8465"
                           zFract="0.35408187"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98665"
                           xFract="0.75870782"
                           y3="3.58975"
                           yFract="0.80036877"
                           z3="8.01373"
                           zFract="0.35457426"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.86095"
                           xFract="0.90815543"
                           y3="2.02532"
                           yFract="0.45156428"
                           z3="10.14918"
                           zFract="0.45823533"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.27396"
                           xFract="0.92725206"
                           y3="4.31304"
                           yFract="0.96163313"
                           z3="8.81277"
                           zFract="0.38732614"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.02575"
                           xFract="0.4115387"
                           y3="-0.1792"
                           yFract="-0.03995434"
                           z3="8.35336"
                           zFract="0.38831146"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.35313"
                           xFract="0.41142062"
                           y3="2.13247"
                           yFract="0.47545439"
                           z3="8.51905"
                           zFract="0.38843276"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.02163"
                           xFract="0.12326012"
                           y3="0.66855"
                           yFract="0.14905956"
                           z3="5.3697"
                           zFract="0.24911468"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29153"
                           xFract="0.1236688"
                           y3="2.87542"
                           yFract="0.64110213"
                           z3="5.52573"
                           zFract="0.2491214"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60936"
                           xFract="0.62638562"
                           y3="0.64296"
                           yFract="0.14335402"
                           z3="5.55905"
                           zFract="0.25061826"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91044"
                           xFract="0.62931718"
                           y3="2.88139"
                           yFract="0.6424332"
                           z3="5.68872"
                           zFract="0.24923945"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1002"
                           xFract="0.25377449"
                           y3="1.3709"
                           yFract="0.30565514"
                           z3="7.6970"
                           zFract="0.35456069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4126"
                           xFract="0.25925882"
                           y3="3.60605"
                           yFract="0.80400301"
                           z3="7.68013"
                           zFract="0.34624538"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7106"
                           xFract="0.75852398"
                           y3="1.37015"
                           yFract="0.30548792"
                           z3="7.84418"
                           zFract="0.35396908"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99023"
                           xFract="0.75968647"
                           y3="3.58717"
                           yFract="0.79979354"
                           z3="8.01012"
                           zFract="0.35439803"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.8624"
                           xFract="0.90857903"
                           y3="2.02403"
                           yFract="0.45127667"
                           z3="10.1496"
                           zFract="0.4582531"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.27229"
                           xFract="0.92706136"
                           y3="4.31185"
                           yFract="0.96136781"
                           z3="8.81326"
                           zFract="0.38735605"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.02863"
                           xFract="0.41219989"
                           y3="-0.18014"
                           yFract="-0.04016392"
                           z3="8.35303"
                           zFract="0.38828916"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.35607"
                           xFract="0.41208785"
                           y3="2.13158"
                           yFract="0.47525596"
                           z3="8.51442"
                           zFract="0.38820746"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.02003"
                           xFract="0.12276532"
                           y3="0.67022"
                           yFract="0.1494319"
                           z3="5.36823"
                           zFract="0.2490472"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28745"
                           xFract="0.12271565"
                           y3="2.8769"
                           yFract="0.64143211"
                           z3="5.52572"
                           zFract="0.24913023"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60685"
                           xFract="0.625716"
                           y3="0.64462"
                           yFract="0.14372414"
                           z3="5.55243"
                           zFract="0.2503106"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90579"
                           xFract="0.62817609"
                           y3="2.88357"
                           yFract="0.64291925"
                           z3="5.68642"
                           zFract="0.24914078"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10114"
                           xFract="0.25502797"
                           y3="1.36125"
                           yFract="0.30350359"
                           z3="7.6973"
                           zFract="0.35458824"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41891"
                           xFract="0.26055758"
                           y3="3.60534"
                           yFract="0.80384471"
                           z3="7.67949"
                           zFract="0.34619819"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72105"
                           xFract="0.76083414"
                           y3="1.36754"
                           yFract="0.304906"
                           z3="7.83946"
                           zFract="0.35372074"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99158"
                           xFract="0.76078377"
                           y3="3.57964"
                           yFract="0.79811465"
                           z3="8.00142"
                           zFract="0.35399651"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.86473"
                           xFract="0.90913277"
                           y3="2.0231"
                           yFract="0.45106931"
                           z3="10.15199"
                           zFract="0.45836062"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.2687"
                           xFract="0.92687153"
                           y3="4.30731"
                           yFract="0.96035558"
                           z3="8.81773"
                           zFract="0.38758475"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.03991"
                           xFract="0.4147738"
                           y3="-0.18368"
                           yFract="-0.0409532"
                           z3="8.34652"
                           zFract="0.38795558"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.36718"
                           xFract="0.41482659"
                           y3="2.12626"
                           yFract="0.47406981"
                           z3="8.50295"
                           zFract="0.38764348"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.01991"
                           xFract="0.12272879"
                           y3="0.67034"
                           yFract="0.14945865"
                           z3="5.36813"
                           zFract="0.24904263"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28716"
                           xFract="0.12264848"
                           y3="2.8770"
                           yFract="0.64145441"
                           z3="5.52572"
                           zFract="0.2491309"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60667"
                           xFract="0.62566788"
                           y3="0.64474"
                           yFract="0.14375089"
                           z3="5.55196"
                           zFract="0.25028876"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90546"
                           xFract="0.62809452"
                           y3="2.88373"
                           yFract="0.64295493"
                           z3="5.68626"
                           zFract="0.24913392"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10121"
                           xFract="0.25511814"
                           y3="1.36056"
                           yFract="0.30334974"
                           z3="7.69732"
                           zFract="0.35459013"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41936"
                           xFract="0.26065013"
                           y3="3.60529"
                           yFract="0.80383357"
                           z3="7.67944"
                           zFract="0.34619461"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7218"
                           xFract="0.76100024"
                           y3="1.36735"
                           yFract="0.30486364"
                           z3="7.83912"
                           zFract="0.35370286"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99168"
                           xFract="0.76086307"
                           y3="3.5791"
                           yFract="0.79799426"
                           z3="8.0008"
                           zFract="0.35396789"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.86489"
                           xFract="0.90917148"
                           y3="2.02303"
                           yFract="0.45105371"
                           z3="10.15216"
                           zFract="0.45836829"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.26844"
                           xFract="0.92685681"
                           y3="4.30699"
                           yFract="0.96028423"
                           z3="8.81805"
                           zFract="0.38760113"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.04072"
                           xFract="0.41495816"
                           y3="-0.18393"
                           yFract="-0.04100894"
                           z3="8.34605"
                           zFract="0.3879315"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.36797"
                           xFract="0.41502152"
                           y3="2.12588"
                           yFract="0.47398509"
                           z3="8.50214"
                           zFract="0.38760365"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.01846"
                           xFract="0.12270835"
                           y3="0.6680"
                           yFract="0.14893693"
                           z3="5.36379"
                           zFract="0.24884609"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28847"
                           xFract="0.12261187"
                           y3="2.87961"
                           yFract="0.64203633"
                           z3="5.52351"
                           zFract="0.24901856"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60448"
                           xFract="0.6252045"
                           y3="0.6451"
                           yFract="0.14383116"
                           z3="5.55165"
                           zFract="0.25027987"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90044"
                           xFract="0.62693853"
                           y3="2.8854"
                           yFract="0.64332727"
                           z3="5.68533"
                           zFract="0.24910177"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10638"
                           xFract="0.2562065"
                           y3="1.35976"
                           yFract="0.30317138"
                           z3="7.69381"
                           zFract="0.35441106"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42193"
                           xFract="0.26146796"
                           y3="3.6024"
                           yFract="0.80318921"
                           z3="7.68009"
                           zFract="0.34622267"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72779"
                           xFract="0.76291017"
                           y3="1.36058"
                           yFract="0.3033542"
                           z3="7.83817"
                           zFract="0.35365209"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99786"
                           xFract="0.76244768"
                           y3="3.57559"
                           yFract="0.79721167"
                           z3="7.99711"
                           zFract="0.35378193"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.86597"
                           xFract="0.90944025"
                           y3="2.02249"
                           yFract="0.45093331"
                           z3="10.15162"
                           zFract="0.45834062"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.26901"
                           xFract="0.92742236"
                           y3="4.30289"
                           yFract="0.95937009"
                           z3="8.81762"
                           zFract="0.38758606"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.04902"
                           xFract="0.41718474"
                           y3="-0.18953"
                           yFract="-0.04225751"
                           z3="8.34225"
                           zFract="0.38773773"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.37477"
                           xFract="0.41706473"
                           y3="2.11932"
                           yFract="0.47252247"
                           z3="8.49504"
                           zFract="0.38726022"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.01797"
                           xFract="0.12270247"
                           y3="0.6672"
                           yFract="0.14875856"
                           z3="5.36231"
                           zFract="0.24877906"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28892"
                           xFract="0.12260113"
                           y3="2.88049"
                           yFract="0.64223254"
                           z3="5.52275"
                           zFract="0.24897996"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60374"
                           xFract="0.62504811"
                           y3="0.64522"
                           yFract="0.14385791"
                           z3="5.55155"
                           zFract="0.25027709"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89873"
                           xFract="0.62654352"
                           y3="2.88598"
                           yFract="0.64345659"
                           z3="5.68501"
                           zFract="0.24909064"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10814"
                           xFract="0.25657786"
                           y3="1.35948"
                           yFract="0.30310895"
                           z3="7.69261"
                           zFract="0.35434987"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42281"
                           xFract="0.26174693"
                           y3="3.60142"
                           yFract="0.80297071"
                           z3="7.68031"
                           zFract="0.34623214"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72984"
                           xFract="0.76356305"
                           y3="1.35827"
                           yFract="0.30283917"
                           z3="7.83785"
                           zFract="0.35363495"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99997"
                           xFract="0.76298888"
                           y3="3.57439"
                           yFract="0.79694412"
                           z3="7.99585"
                           zFract="0.35371844"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.86633"
                           xFract="0.90953095"
                           y3="2.0223"
                           yFract="0.45089095"
                           z3="10.15144"
                           zFract="0.45833141"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.2692"
                           xFract="0.92761458"
                           y3="4.30149"
                           yFract="0.95905795"
                           z3="8.81747"
                           zFract="0.38758077"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.05186"
                           xFract="0.41794593"
                           y3="-0.19144"
                           yFract="-0.04268336"
                           z3="8.34095"
                           zFract="0.38767144"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.37709"
                           xFract="0.41776203"
                           y3="2.11708"
                           yFract="0.47202305"
                           z3="8.49261"
                           zFract="0.38714269"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.01713"
                           xFract="0.12242013"
                           y3="0.66828"
                           yFract="0.14899936"
                           z3="5.36099"
                           zFract="0.24871744"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28778"
                           xFract="0.12242627"
                           y3="2.88008"
                           yFract="0.64214112"
                           z3="5.52018"
                           zFract="0.24886276"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6028"
                           xFract="0.62490303"
                           y3="0.64489"
                           yFract="0.14378434"
                           z3="5.55379"
                           zFract="0.25038596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9008"
                           xFract="0.62721582"
                           y3="2.88353"
                           yFract="0.64291033"
                           z3="5.68501"
                           zFract="0.24908876"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11341"
                           xFract="0.25788435"
                           y3="1.35689"
                           yFract="0.30253148"
                           z3="7.68706"
                           zFract="0.3540773"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42726"
                           xFract="0.26291267"
                           y3="3.59867"
                           yFract="0.80235757"
                           z3="7.68119"
                           zFract="0.34626539"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73488"
                           xFract="0.76494836"
                           y3="1.35457"
                           yFract="0.30201422"
                           z3="7.83711"
                           zFract="0.35359169"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00405"
                           xFract="0.76421191"
                           y3="3.57048"
                           yFract="0.79607235"
                           z3="7.99364"
                           zFract="0.353609"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.86775"
                           xFract="0.91007758"
                           y3="2.01985"
                           yFract="0.4503447"
                           z3="10.14777"
                           zFract="0.45815836"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.27523"
                           xFract="0.92927791"
                           y3="4.29701"
                           yFract="0.95805909"
                           z3="8.81669"
                           zFract="0.38753408"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.05582"
                           xFract="0.41901138"
                           y3="-0.19414"
                           yFract="-0.04328535"
                           z3="8.33796"
                           zFract="0.38752354"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.38043"
                           xFract="0.41903303"
                           y3="2.11145"
                           yFract="0.47076778"
                           z3="8.49136"
                           zFract="0.38708352"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.01661"
                           xFract="0.12224407"
                           y3="0.66896"
                           yFract="0.14915097"
                           z3="5.36015"
                           zFract="0.2486782"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28706"
                           xFract="0.12231595"
                           y3="2.87982"
                           yFract="0.64208315"
                           z3="5.51855"
                           zFract="0.24878842"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60221"
                           xFract="0.62481229"
                           y3="0.64468"
                           yFract="0.14373751"
                           z3="5.55522"
                           zFract="0.25045544"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90211"
                           xFract="0.62764234"
                           y3="2.88197"
                           yFract="0.64256252"
                           z3="5.68501"
                           zFract="0.24908759"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11675"
                           xFract="0.25871333"
                           y3="1.35524"
                           yFract="0.3021636"
                           z3="7.68354"
                           zFract="0.35390446"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43009"
                           xFract="0.26365304"
                           y3="3.59693"
                           yFract="0.80196962"
                           z3="7.68174"
                           zFract="0.34628606"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73807"
                           xFract="0.76582608"
                           y3="1.35222"
                           yFract="0.30149026"
                           z3="7.83665"
                           zFract="0.35356472"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00664"
                           xFract="0.76498807"
                           y3="3.5680"
                           yFract="0.79551941"
                           z3="7.99223"
                           zFract="0.35353919"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.86865"
                           xFract="0.91042483"
                           y3="2.01829"
                           yFract="0.44999688"
                           z3="10.14544"
                           zFract="0.45804851"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.27905"
                           xFract="0.93033185"
                           y3="4.29417"
                           yFract="0.95742589"
                           z3="8.81619"
                           zFract="0.38750422"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.05834"
                           xFract="0.41968848"
                           y3="-0.19585"
                           yFract="-0.04366661"
                           z3="8.33605"
                           zFract="0.38742907"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.38255"
                           xFract="0.41984049"
                           y3="2.10787"
                           yFract="0.46996959"
                           z3="8.49057"
                           zFract="0.38704613"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.01555"
                           xFract="0.1218881"
                           y3="0.67032"
                           yFract="0.1494542"
                           z3="5.35848"
                           zFract="0.24860025"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28561"
                           xFract="0.12209337"
                           y3="2.8793"
                           yFract="0.64196722"
                           z3="5.5153"
                           zFract="0.24864023"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60103"
                           xFract="0.62463081"
                           y3="0.64426"
                           yFract="0.14364387"
                           z3="5.55806"
                           zFract="0.25059345"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90473"
                           xFract="0.62849315"
                           y3="2.87887"
                           yFract="0.64187134"
                           z3="5.68501"
                           zFract="0.24908521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12343"
                           xFract="0.26037127"
                           y3="1.35194"
                           yFract="0.30142783"
                           z3="7.67651"
                           zFract="0.35355923"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43574"
                           xFract="0.26513295"
                           y3="3.59344"
                           yFract="0.8011915"
                           z3="7.68286"
                           zFract="0.34632839"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74446"
                           xFract="0.76758344"
                           y3="1.34752"
                           yFract="0.30044235"
                           z3="7.83572"
                           zFract="0.35351029"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01182"
                           xFract="0.76654149"
                           y3="3.56303"
                           yFract="0.7944113"
                           z3="7.98941"
                           zFract="0.35339958"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.87045"
                           xFract="0.91111934"
                           y3="2.01517"
                           yFract="0.44930125"
                           z3="10.14078"
                           zFract="0.45782881"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.2867"
                           xFract="0.93244165"
                           y3="4.28849"
                           yFract="0.95615948"
                           z3="8.81519"
                           zFract="0.38744449"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.06336"
                           xFract="0.42103994"
                           y3="-0.19928"
                           yFract="-0.04443136"
                           z3="8.33224"
                           zFract="0.38724067"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.38678"
                           xFract="0.42145237"
                           y3="2.10072"
                           yFract="0.46837543"
                           z3="8.48898"
                           zFract="0.3869709"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.01562"
                           xFract="0.12203491"
                           y3="0.66912"
                           yFract="0.14918664"
                           z3="5.35845"
                           zFract="0.24860063"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28649"
                           xFract="0.12225573"
                           y3="2.87937"
                           yFract="0.64198282"
                           z3="5.51481"
                           zFract="0.24861447"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60092"
                           xFract="0.62465508"
                           y3="0.64385"
                           yFract="0.14355246"
                           z3="5.55827"
                           zFract="0.25060436"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90509"
                           xFract="0.62863383"
                           y3="2.87823"
                           yFract="0.64172865"
                           z3="5.68472"
                           zFract="0.24907156"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1264"
                           xFract="0.2611798"
                           y3="1.34983"
                           yFract="0.30095739"
                           z3="7.67356"
                           zFract="0.35341509"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43827"
                           xFract="0.26592861"
                           y3="3.59068"
                           yFract="0.80057613"
                           z3="7.6816"
                           zFract="0.34626629"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74667"
                           xFract="0.76819506"
                           y3="1.34586"
                           yFract="0.30007224"
                           z3="7.83572"
                           zFract="0.35350668"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01465"
                           xFract="0.76730629"
                           y3="3.56107"
                           yFract="0.7939743"
                           z3="7.98895"
                           zFract="0.353373"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.87137"
                           xFract="0.91149934"
                           y3="2.01335"
                           yFract="0.44889546"
                           z3="10.1392"
                           zFract="0.4577547"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.29019"
                           xFract="0.93342068"
                           y3="4.28575"
                           yFract="0.95554857"
                           z3="8.81457"
                           zFract="0.38740976"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.06599"
                           xFract="0.42163391"
                           y3="-0.20005"
                           yFract="-0.04460304"
                           z3="8.33086"
                           zFract="0.3871693"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.38868"
                           xFract="0.42214511"
                           y3="2.09779"
                           yFract="0.46772216"
                           z3="8.48866"
                           zFract="0.38695522"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.01581"
                           xFract="0.12247035"
                           y3="0.66553"
                           yFract="0.14838622"
                           z3="5.35836"
                           zFract="0.24860184"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28913"
                           xFract="0.12274279"
                           y3="2.87958"
                           yFract="0.64202964"
                           z3="5.51334"
                           zFract="0.24853719"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6006"
                           xFract="0.62472649"
                           y3="0.64265"
                           yFract="0.14328491"
                           z3="5.55887"
                           zFract="0.25063557"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90619"
                           xFract="0.62905751"
                           y3="2.87633"
                           yFract="0.64130503"
                           z3="5.68386"
                           zFract="0.24903101"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13532"
                           xFract="0.26360954"
                           y3="1.34348"
                           yFract="0.2995416"
                           z3="7.66473"
                           zFract="0.35298363"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44584"
                           xFract="0.26831059"
                           y3="3.58241"
                           yFract="0.79873225"
                           z3="7.67781"
                           zFract="0.34607956"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7533"
                           xFract="0.77003103"
                           y3="1.34087"
                           yFract="0.29895967"
                           z3="7.83571"
                           zFract="0.35349541"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02315"
                           xFract="0.76960264"
                           y3="3.55519"
                           yFract="0.7926633"
                           z3="7.98755"
                           zFract="0.35329228"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.87415"
                           xFract="0.9126443"
                           y3="2.00788"
                           yFract="0.44767587"
                           z3="10.13446"
                           zFract="0.45753233"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.30065"
                           xFract="0.93635694"
                           y3="4.27752"
                           yFract="0.95371361"
                           z3="8.81269"
                           zFract="0.38730468"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.07388"
                           xFract="0.42341472"
                           y3="-0.20235"
                           yFract="-0.04511585"
                           z3="8.32672"
                           zFract="0.38695518"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39436"
                           xFract="0.42422056"
                           y3="2.08899"
                           yFract="0.46576011"
                           z3="8.48768"
                           zFract="0.38690733"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.01619"
                           xFract="0.12334347"
                           y3="0.65833"
                           yFract="0.14678091"
                           z3="5.35817"
                           zFract="0.24860381"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29442"
                           xFract="0.12371886"
                           y3="2.8800"
                           yFract="0.64212329"
                           z3="5.5104"
                           zFract="0.24838261"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59997"
                           xFract="0.62487346"
                           y3="0.64023"
                           yFract="0.14274534"
                           z3="5.56009"
                           zFract="0.25069895"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90839"
                           xFract="0.62990487"
                           y3="2.87253"
                           yFract="0.64045778"
                           z3="5.68212"
                           zFract="0.24894897"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15314"
                           xFract="0.26846293"
                           y3="1.3308"
                           yFract="0.29671447"
                           z3="7.64707"
                           zFract="0.35212072"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46099"
                           xFract="0.2730765"
                           y3="3.56587"
                           yFract="0.7950445"
                           z3="7.67024"
                           zFract="0.34570655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76656"
                           xFract="0.77370298"
                           y3="1.33089"
                           yFract="0.29673454"
                           z3="7.8357"
                           zFract="0.35347335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04015"
                           xFract="0.77419532"
                           y3="3.54343"
                           yFract="0.79004129"
                           z3="7.98475"
                           zFract="0.35313085"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.87969"
                           xFract="0.91493036"
                           y3="1.99694"
                           yFract="0.44523669"
                           z3="10.12497"
                           zFract="0.45708716"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32157"
                           xFract="0.94222947"
                           y3="4.26106"
                           yFract="0.9500437"
                           z3="8.80894"
                           zFract="0.38709499"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.08965"
                           xFract="0.42697552"
                           y3="-0.20696"
                           yFract="-0.04614369"
                           z3="8.31843"
                           zFract="0.3865265"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40572"
                           xFract="0.42837259"
                           y3="2.07138"
                           yFract="0.4618338"
                           z3="8.48574"
                           zFract="0.38681249"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.01594"
                           xFract="0.12277647"
                           y3="0.6630"
                           yFract="0.14782213"
                           z3="5.35829"
                           zFract="0.24860239"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.2910"
                           xFract="0.12308766"
                           y3="2.87973"
                           yFract="0.64206309"
                           z3="5.5123"
                           zFract="0.24848251"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60038"
                           xFract="0.62477836"
                           y3="0.6418"
                           yFract="0.14309539"
                           z3="5.5593"
                           zFract="0.2506579"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90697"
                           xFract="0.62935713"
                           y3="2.87499"
                           yFract="0.64100626"
                           z3="5.68325"
                           zFract="0.24900224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14159"
                           xFract="0.26531705"
                           y3="1.33902"
                           yFract="0.2985472"
                           z3="7.65852"
                           zFract="0.35268019"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45117"
                           xFract="0.26998742"
                           y3="3.57659"
                           yFract="0.79743463"
                           z3="7.67515"
                           zFract="0.34594849"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75796"
                           xFract="0.77132178"
                           y3="1.33736"
                           yFract="0.29817708"
                           z3="7.83571"
                           zFract="0.35348783"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02913"
                           xFract="0.77121854"
                           y3="3.55105"
                           yFract="0.79174024"
                           z3="7.98657"
                           zFract="0.35323573"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.8761"
                           xFract="0.91344888"
                           y3="2.00403"
                           yFract="0.44681748"
                           z3="10.13112"
                           zFract="0.45737565"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.30801"
                           xFract="0.93842289"
                           y3="4.27173"
                           yFract="0.95242268"
                           z3="8.81137"
                           zFract="0.38723088"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.07942"
                           xFract="0.4246668"
                           y3="-0.20398"
                           yFract="-0.04547927"
                           z3="8.3238"
                           zFract="0.38680424"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39835"
                           xFract="0.42568053"
                           y3="2.08279"
                           yFract="0.46437776"
                           z3="8.4870"
                           zFract="0.38687411"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.01728"
                           xFract="0.12325211"
                           y3="0.66105"
                           yFract="0.14738736"
                           z3="5.35864"
                           zFract="0.24861828"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29236"
                           xFract="0.12345499"
                           y3="2.87879"
                           yFract="0.64185351"
                           z3="5.51307"
                           zFract="0.24851646"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6023"
                           xFract="0.62525617"
                           y3="0.64084"
                           yFract="0.14288135"
                           z3="5.55595"
                           zFract="0.25049601"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90757"
                           xFract="0.62944869"
                           y3="2.87521"
                           yFract="0.64105531"
                           z3="5.68187"
                           zFract="0.24893507"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14188"
                           xFract="0.26555637"
                           y3="1.33737"
                           yFract="0.29817931"
                           z3="7.65897"
                           zFract="0.35270332"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45262"
                           xFract="0.27043878"
                           y3="3.57505"
                           yFract="0.79709127"
                           z3="7.67386"
                           zFract="0.34588605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75907"
                           xFract="0.77178182"
                           y3="1.33515"
                           yFract="0.29768434"
                           z3="7.83666"
                           zFract="0.35353311"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03028"
                           xFract="0.77149529"
                           y3="3.55056"
                           yFract="0.79163099"
                           z3="7.9882"
                           zFract="0.35331009"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.87854"
                           xFract="0.91409942"
                           y3="2.00242"
                           yFract="0.44645851"
                           z3="10.13108"
                           zFract="0.45736941"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.30964"
                           xFract="0.93886907"
                           y3="4.27055"
                           yFract="0.95215959"
                           z3="8.81043"
                           zFract="0.38718382"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.08128"
                           xFract="0.42510191"
                           y3="-0.20466"
                           yFract="-0.04563089"
                           z3="8.32329"
                           zFract="0.38677596"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39878"
                           xFract="0.42577588"
                           y3="2.08268"
                           yFract="0.46435324"
                           z3="8.4874"
                           zFract="0.38689191"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0204"
                           xFract="0.12435618"
                           y3="0.65654"
                           yFract="0.14638181"
                           z3="5.35944"
                           zFract="0.24865453"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29552"
                           xFract="0.12430802"
                           y3="2.87661"
                           yFract="0.64136746"
                           z3="5.51484"
                           zFract="0.24859444"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60677"
                           xFract="0.62636802"
                           y3="0.63861"
                           yFract="0.14238415"
                           z3="5.54817"
                           zFract="0.25012002"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90896"
                           xFract="0.62965967"
                           y3="2.87573"
                           yFract="0.64117125"
                           z3="5.67867"
                           zFract="0.24877932"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14256"
                           xFract="0.26611209"
                           y3="1.33355"
                           yFract="0.29732761"
                           z3="7.66001"
                           zFract="0.35275678"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4560"
                           xFract="0.27148873"
                           y3="3.57148"
                           yFract="0.79629531"
                           z3="7.67087"
                           zFract="0.34574128"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76164"
                           xFract="0.77284842"
                           y3="1.33002"
                           yFract="0.29654056"
                           z3="7.83885"
                           zFract="0.35363752"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03296"
                           xFract="0.77213891"
                           y3="3.54943"
                           yFract="0.79137905"
                           z3="7.9920"
                           zFract="0.35348341"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.8842"
                           xFract="0.91561125"
                           y3="1.99866"
                           yFract="0.44562018"
                           z3="10.13098"
                           zFract="0.45735465"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31344"
                           xFract="0.93990581"
                           y3="4.26783"
                           yFract="0.95155314"
                           z3="8.80823"
                           zFract="0.38707367"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.0856"
                           xFract="0.42611368"
                           y3="-0.20625"
                           yFract="-0.04598539"
                           z3="8.32209"
                           zFract="0.38670957"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39978"
                           xFract="0.42599808"
                           y3="2.08242"
                           yFract="0.46429527"
                           z3="8.48831"
                           zFract="0.38693236"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.02289"
                           xFract="0.12491421"
                           y3="0.65585"
                           yFract="0.14622797"
                           z3="5.35951"
                           zFract="0.2486518"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29629"
                           xFract="0.12478896"
                           y3="2.87362"
                           yFract="0.64070081"
                           z3="5.51572"
                           zFract="0.2486387"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61008"
                           xFract="0.62714788"
                           y3="0.63735"
                           yFract="0.14210322"
                           z3="5.54563"
                           zFract="0.24999281"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91194"
                           xFract="0.63043681"
                           y3="2.87392"
                           yFract="0.64076769"
                           z3="5.67807"
                           zFract="0.24874545"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14405"
                           xFract="0.26645457"
                           y3="1.33306"
                           yFract="0.29721836"
                           z3="7.66124"
                           zFract="0.35281129"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45888"
                           xFract="0.27235982"
                           y3="3.56865"
                           yFract="0.79566433"
                           z3="7.67009"
                           zFract="0.34570092"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76167"
                           xFract="0.7728731"
                           y3="1.32985"
                           yFract="0.29650266"
                           z3="7.83898"
                           zFract="0.35364384"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03374"
                           xFract="0.77254849"
                           y3="3.5471"
                           yFract="0.79085955"
                           z3="7.9927"
                           zFract="0.35351805"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.88719"
                           xFract="0.91642143"
                           y3="1.99657"
                           yFract="0.4451542"
                           z3="10.13205"
                           zFract="0.45739996"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31597"
                           xFract="0.94061595"
                           y3="4.26584"
                           yFract="0.95110945"
                           z3="8.80807"
                           zFract="0.38706215"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.08703"
                           xFract="0.42665114"
                           y3="-0.2086"
                           yFract="-0.04650935"
                           z3="8.32248"
                           zFract="0.38672776"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40091"
                           xFract="0.42622099"
                           y3="2.08238"
                           yFract="0.46428635"
                           z3="8.48824"
                           zFract="0.38692587"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.02529"
                           xFract="0.1254515"
                           y3="0.65519"
                           yFract="0.14608082"
                           z3="5.35957"
                           zFract="0.2486488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29703"
                           xFract="0.12524966"
                           y3="2.87076"
                           yFract="0.64006314"
                           z3="5.51656"
                           zFract="0.24868095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61326"
                           xFract="0.62789594"
                           y3="0.63615"
                           yFract="0.14183567"
                           z3="5.54319"
                           zFract="0.24987059"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91481"
                           xFract="0.6311838"
                           y3="2.87219"
                           yFract="0.64038197"
                           z3="5.67749"
                           zFract="0.24871271"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14548"
                           xFract="0.26678434"
                           y3="1.33258"
                           yFract="0.29711134"
                           z3="7.66241"
                           zFract="0.35286313"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46165"
                           xFract="0.27319632"
                           y3="3.56594"
                           yFract="0.79506011"
                           z3="7.66934"
                           zFract="0.34566209"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7617"
                           xFract="0.77289779"
                           y3="1.32968"
                           yFract="0.29646475"
                           z3="7.83911"
                           zFract="0.35365017"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03448"
                           xFract="0.77293922"
                           y3="3.54487"
                           yFract="0.79036235"
                           z3="7.99338"
                           zFract="0.3535517"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.89006"
                           xFract="0.9171984"
                           y3="1.99457"
                           yFract="0.44470828"
                           z3="10.13309"
                           zFract="0.45744405"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31841"
                           xFract="0.9412998"
                           y3="4.26393"
                           yFract="0.95068359"
                           z3="8.80793"
                           zFract="0.3870517"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.0884"
                           xFract="0.42716589"
                           y3="-0.21085"
                           yFract="-0.04701101"
                           z3="8.32285"
                           zFract="0.38674501"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40198"
                           xFract="0.4264334"
                           y3="2.08233"
                           yFract="0.4642752"
                           z3="8.48817"
                           zFract="0.38691956"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0278"
                           xFract="0.12602449"
                           y3="0.6544"
                           yFract="0.14590468"
                           z3="5.35964"
                           zFract="0.24864618"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29867"
                           xFract="0.12583438"
                           y3="2.86835"
                           yFract="0.63952581"
                           z3="5.51679"
                           zFract="0.24869109"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61599"
                           xFract="0.62862142"
                           y3="0.63437"
                           yFract="0.1414388"
                           z3="5.54483"
                           zFract="0.24994301"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91824"
                           xFract="0.63215456"
                           y3="2.86942"
                           yFract="0.63976438"
                           z3="5.67854"
                           zFract="0.24875695"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14695"
                           xFract="0.26728733"
                           y3="1.33061"
                           yFract="0.29667211"
                           z3="7.66366"
                           zFract="0.35292111"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46299"
                           xFract="0.2733943"
                           y3="3.56649"
                           yFract="0.79518274"
                           z3="7.66913"
                           zFract="0.34564741"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76281"
                           xFract="0.77332895"
                           y3="1.32773"
                           yFract="0.29602998"
                           z3="7.83813"
                           zFract="0.35360402"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03689"
                           xFract="0.77359395"
                           y3="3.54317"
                           yFract="0.78998332"
                           z3="7.99251"
                           zFract="0.35350657"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.89306"
                           xFract="0.9179783"
                           y3="1.99277"
                           yFract="0.44430695"
                           z3="10.13487"
                           zFract="0.45752233"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32092"
                           xFract="0.94197497"
                           y3="4.26222"
                           yFract="0.95030233"
                           z3="8.80728"
                           zFract="0.38701666"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.08881"
                           xFract="0.4275428"
                           y3="-0.21353"
                           yFract="-0.04760854"
                           z3="8.32396"
                           zFract="0.38680064"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40376"
                           xFract="0.42688193"
                           y3="2.08139"
                           yFract="0.46406562"
                           z3="8.48909"
                           zFract="0.38695938"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.03138"
                           xFract="0.12684211"
                           y3="0.65327"
                           yFract="0.14565274"
                           z3="5.35975"
                           zFract="0.24864292"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30101"
                           xFract="0.12666994"
                           y3="2.8649"
                           yFract="0.6387566"
                           z3="5.51711"
                           zFract="0.24870519"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61988"
                           xFract="0.62965446"
                           y3="0.63184"
                           yFract="0.14087471"
                           z3="5.54718"
                           zFract="0.25004682"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92314"
                           xFract="0.63354168"
                           y3="2.86546"
                           yFract="0.63888146"
                           z3="5.68004"
                           zFract="0.24882015"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14904"
                           xFract="0.26800347"
                           y3="1.3278"
                           yFract="0.29604559"
                           z3="7.66544"
                           zFract="0.3530037"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46492"
                           xFract="0.27368079"
                           y3="3.56727"
                           yFract="0.79535665"
                           z3="7.66884"
                           zFract="0.34562686"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76441"
                           xFract="0.77394814"
                           y3="1.32494"
                           yFract="0.29540793"
                           z3="7.83673"
                           zFract="0.35353805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04033"
                           xFract="0.77452888"
                           y3="3.54074"
                           yFract="0.78944153"
                           z3="7.99126"
                           zFract="0.35344176"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.89736"
                           xFract="0.91909616"
                           y3="1.99019"
                           yFract="0.44373172"
                           z3="10.13742"
                           zFract="0.45763446"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32451"
                           xFract="0.94294001"
                           y3="4.25978"
                           yFract="0.94975831"
                           z3="8.80636"
                           zFract="0.386967"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.0894"
                           xFract="0.42808223"
                           y3="-0.21736"
                           yFract="-0.04846247"
                           z3="8.32555"
                           zFract="0.3868803"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.4063"
                           xFract="0.42752292"
                           y3="2.08004"
                           yFract="0.46376463"
                           z3="8.4904"
                           zFract="0.38701607"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.03436"
                           xFract="0.12772698"
                           y3="0.65049"
                           yFract="0.14503291"
                           z3="5.35928"
                           zFract="0.24861681"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30535"
                           xFract="0.12764559"
                           y3="2.86367"
                           yFract="0.63848236"
                           z3="5.51684"
                           zFract="0.24868199"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6213"
                           xFract="0.63016444"
                           y3="0.62972"
                           yFract="0.14040204"
                           z3="5.55008"
                           zFract="0.25018299"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92505"
                           xFract="0.63410308"
                           y3="2.86373"
                           yFract="0.63849574"
                           z3="5.6812"
                           zFract="0.24887222"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15119"
                           xFract="0.26870567"
                           y3="1.32522"
                           yFract="0.29547036"
                           z3="7.66783"
                           zFract="0.3531145"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4672"
                           xFract="0.27435259"
                           y3="3.56519"
                           yFract="0.79489289"
                           z3="7.66871"
                           zFract="0.34561763"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76624"
                           xFract="0.77441633"
                           y3="1.32391"
                           yFract="0.29517828"
                           z3="7.83674"
                           zFract="0.35353496"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04208"
                           xFract="0.77508156"
                           y3="3.53881"
                           yFract="0.78901122"
                           z3="7.99079"
                           zFract="0.35341778"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.89967"
                           xFract="0.91964493"
                           y3="1.98927"
                           yFract="0.44352659"
                           z3="10.13856"
                           zFract="0.45768308"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32609"
                           xFract="0.94338319"
                           y3="4.25854"
                           yFract="0.94948184"
                           z3="8.80642"
                           zFract="0.38696734"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.09107"
                           xFract="0.42874605"
                           y3="-0.22043"
                           yFract="-0.04914696"
                           z3="8.32679"
                           zFract="0.38693907"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40918"
                           xFract="0.42823519"
                           y3="2.07864"
                           yFract="0.46345248"
                           z3="8.49068"
                           zFract="0.3870233"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.03916"
                           xFract="0.12915141"
                           y3="0.64602"
                           yFract="0.14403628"
                           z3="5.35852"
                           zFract="0.24857459"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31232"
                           xFract="0.12921189"
                           y3="2.8617"
                           yFract="0.63804313"
                           z3="5.5164"
                           zFract="0.24864442"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62358"
                           xFract="0.63098284"
                           y3="0.62632"
                           yFract="0.13964398"
                           z3="5.55475"
                           zFract="0.25040228"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92813"
                           xFract="0.63500617"
                           y3="2.86096"
                           yFract="0.63787814"
                           z3="5.68306"
                           zFract="0.24895565"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15465"
                           xFract="0.26983549"
                           y3="1.32107"
                           yFract="0.29454507"
                           z3="7.67169"
                           zFract="0.35329344"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47087"
                           xFract="0.27543639"
                           y3="3.56182"
                           yFract="0.79414152"
                           z3="7.66851"
                           zFract="0.34560324"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76919"
                           xFract="0.77517101"
                           y3="1.32225"
                           yFract="0.29480817"
                           z3="7.83674"
                           zFract="0.35352922"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04489"
                           xFract="0.77597021"
                           y3="3.5357"
                           yFract="0.78831782"
                           z3="7.99002"
                           zFract="0.35337856"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.90339"
                           xFract="0.92052959"
                           y3="1.98778"
                           yFract="0.44319438"
                           z3="10.1404"
                           zFract="0.45776159"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32862"
                           xFract="0.94409444"
                           y3="4.25654"
                           yFract="0.94903592"
                           z3="8.80651"
                           zFract="0.38696763"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.09377"
                           xFract="0.42981669"
                           y3="-0.22537"
                           yFract="-0.05024838"
                           z3="8.32878"
                           zFract="0.38703336"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.41382"
                           xFract="0.42938324"
                           y3="2.07638"
                           yFract="0.46294859"
                           z3="8.49114"
                           zFract="0.38703537"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.04146"
                           xFract="0.12972712"
                           y3="0.64484"
                           yFract="0.14377319"
                           z3="5.35871"
                           zFract="0.24857888"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31499"
                           xFract="0.12990133"
                           y3="2.86014"
                           yFract="0.63769531"
                           z3="5.51602"
                           zFract="0.2486214"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62509"
                           xFract="0.63152243"
                           y3="0.62409"
                           yFract="0.13914678"
                           z3="5.55593"
                           zFract="0.25045728"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93096"
                           xFract="0.63571989"
                           y3="2.85946"
                           yFract="0.6375437"
                           z3="5.68194"
                           zFract="0.24889719"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15604"
                           xFract="0.27032412"
                           y3="1.31909"
                           yFract="0.29410361"
                           z3="7.67473"
                           zFract="0.35343607"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47204"
                           xFract="0.27601354"
                           y3="3.55866"
                           yFract="0.79343696"
                           z3="7.66965"
                           zFract="0.34565889"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77385"
                           xFract="0.77638956"
                           y3="1.31939"
                           yFract="0.2941705"
                           z3="7.83822"
                           zFract="0.35359033"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04816"
                           xFract="0.77687895"
                           y3="3.53321"
                           yFract="0.78776265"
                           z3="7.99135"
                           zFract="0.35343599"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.90547"
                           xFract="0.9210339"
                           y3="1.98686"
                           yFract="0.44298926"
                           z3="10.14009"
                           zFract="0.45774251"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32964"
                           xFract="0.94440492"
                           y3="4.25552"
                           yFract="0.9488085"
                           z3="8.80643"
                           zFract="0.38696262"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.09689"
                           xFract="0.43075306"
                           y3="-0.22837"
                           yFract="-0.05091726"
                           z3="8.33006"
                           zFract="0.38708972"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.41684"
                           xFract="0.43018033"
                           y3="2.07446"
                           yFract="0.46252051"
                           z3="8.49158"
                           zFract="0.38705061"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.04299"
                           xFract="0.13010954"
                           y3="0.64406"
                           yFract="0.14359928"
                           z3="5.35884"
                           zFract="0.2485819"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31677"
                           xFract="0.13036208"
                           y3="2.85909"
                           yFract="0.63746121"
                           z3="5.51577"
                           zFract="0.24860623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6261"
                           xFract="0.63188429"
                           y3="0.62259"
                           yFract="0.13881234"
                           z3="5.55673"
                           zFract="0.25049459"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93285"
                           xFract="0.63619634"
                           y3="2.85846"
                           yFract="0.63732074"
                           z3="5.68119"
                           zFract="0.24885804"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15697"
                           xFract="0.27065163"
                           y3="1.31776"
                           yFract="0.29380708"
                           z3="7.67677"
                           zFract="0.35353179"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47282"
                           xFract="0.27639979"
                           y3="3.55654"
                           yFract="0.79296429"
                           z3="7.67042"
                           zFract="0.34569648"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77698"
                           xFract="0.77720792"
                           y3="1.31747"
                           yFract="0.29374242"
                           z3="7.83921"
                           zFract="0.35363119"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05036"
                           xFract="0.77748974"
                           y3="3.53154"
                           yFract="0.7873903"
                           z3="7.99223"
                           zFract="0.35347392"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.90687"
                           xFract="0.9213723"
                           y3="1.98625"
                           yFract="0.44285326"
                           z3="10.13988"
                           zFract="0.45772959"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33032"
                           xFract="0.94461301"
                           y3="4.25483"
                           yFract="0.94865466"
                           z3="8.80638"
                           zFract="0.38695945"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.09899"
                           xFract="0.43138229"
                           y3="-0.23038"
                           yFract="-0.0513654"
                           z3="8.33091"
                           zFract="0.38712709"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.41887"
                           xFract="0.43071606"
                           y3="2.07317"
                           yFract="0.46223289"
                           z3="8.49188"
                           zFract="0.38706105"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.04403"
                           xFract="0.13035836"
                           y3="0.64363"
                           yFract="0.14350341"
                           z3="5.3607"
                           zFract="0.24866732"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31697"
                           xFract="0.13060065"
                           y3="2.85729"
                           yFract="0.63705988"
                           z3="5.51614"
                           zFract="0.24862611"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62845"
                           xFract="0.63248855"
                           y3="0.62124"
                           yFract="0.13851134"
                           z3="5.55628"
                           zFract="0.25046885"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93518"
                           xFract="0.63681784"
                           y3="2.85692"
                           yFract="0.63697738"
                           z3="5.68023"
                           zFract="0.24880863"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16002"
                           xFract="0.27160335"
                           y3="1.3145"
                           yFract="0.29308023"
                           z3="7.67894"
                           zFract="0.35363075"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4767"
                           xFract="0.27741757"
                           y3="3.55413"
                           yFract="0.79242696"
                           z3="7.67159"
                           zFract="0.34574448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78024"
                           xFract="0.77802809"
                           y3="1.31576"
                           yFract="0.29336116"
                           z3="7.83984"
                           zFract="0.35365434"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05194"
                           xFract="0.77800844"
                           y3="3.52962"
                           yFract="0.78696222"
                           z3="7.99344"
                           zFract="0.35352962"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.90811"
                           xFract="0.92169755"
                           y3="1.98548"
                           yFract="0.44268158"
                           z3="10.13918"
                           zFract="0.45769429"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33218"
                           xFract="0.94518918"
                           y3="4.25288"
                           yFract="0.94821989"
                           z3="8.80795"
                           zFract="0.38703136"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10246"
                           xFract="0.43235301"
                           y3="-0.23308"
                           yFract="-0.05196739"
                           z3="8.33111"
                           zFract="0.38713102"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.42237"
                           xFract="0.43177033"
                           y3="2.06977"
                           yFract="0.46147483"
                           z3="8.4925"
                           zFract="0.38708586"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.04434"
                           xFract="0.13043273"
                           y3="0.6435"
                           yFract="0.14347442"
                           z3="5.36126"
                           zFract="0.24869304"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31703"
                           xFract="0.13067223"
                           y3="2.85675"
                           yFract="0.63693948"
                           z3="5.51625"
                           zFract="0.24863202"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62915"
                           xFract="0.6326683"
                           y3="0.62084"
                           yFract="0.13842216"
                           z3="5.55614"
                           zFract="0.2504609"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93588"
                           xFract="0.63700537"
                           y3="2.85645"
                           yFract="0.63687259"
                           z3="5.67995"
                           zFract="0.24879419"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16094"
                           xFract="0.27189116"
                           y3="1.31351"
                           yFract="0.2928595"
                           z3="7.6796"
                           zFract="0.35366087"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47787"
                           xFract="0.27772373"
                           y3="3.55341"
                           yFract="0.79226643"
                           z3="7.67194"
                           zFract="0.34575881"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78122"
                           xFract="0.77827531"
                           y3="1.31524"
                           yFract="0.29324522"
                           z3="7.84003"
                           zFract="0.35366134"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05242"
                           xFract="0.77816566"
                           y3="3.52904"
                           yFract="0.78683291"
                           z3="7.9938"
                           zFract="0.35354618"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.90849"
                           xFract="0.92179656"
                           y3="1.98525"
                           yFract="0.4426303"
                           z3="10.13896"
                           zFract="0.45768321"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33274"
                           xFract="0.94536186"
                           y3="4.2523"
                           yFract="0.94809058"
                           z3="8.80843"
                           zFract="0.38705335"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10351"
                           xFract="0.43264596"
                           y3="-0.23389"
                           yFract="-0.05214799"
                           z3="8.33117"
                           zFract="0.38713217"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.42342"
                           xFract="0.4320866"
                           y3="2.06875"
                           yFract="0.46124741"
                           z3="8.49268"
                           zFract="0.38709302"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.04516"
                           xFract="0.13075341"
                           y3="0.64204"
                           yFract="0.1431489"
                           z3="5.36358"
                           zFract="0.2488025"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3173"
                           xFract="0.13087325"
                           y3="2.85541"
                           yFract="0.63664071"
                           z3="5.51828"
                           zFract="0.2487292"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63086"
                           xFract="0.63300445"
                           y3="0.62079"
                           yFract="0.13841101"
                           z3="5.55515"
                           zFract="0.25040937"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93599"
                           xFract="0.63710882"
                           y3="2.85571"
                           yFract="0.6367076"
                           z3="5.68009"
                           zFract="0.24880171"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16537"
                           xFract="0.27294974"
                           y3="1.31169"
                           yFract="0.29245371"
                           z3="7.67942"
                           zFract="0.35364264"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48027"
                           xFract="0.27845316"
                           y3="3.55102"
                           yFract="0.79173355"
                           z3="7.67219"
                           zFract="0.34576766"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78335"
                           xFract="0.77896142"
                           y3="1.31277"
                           yFract="0.29269451"
                           z3="7.83949"
                           zFract="0.35363386"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05622"
                           xFract="0.7791191"
                           y3="3.52707"
                           yFract="0.78639368"
                           z3="7.99397"
                           zFract="0.35354652"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.91054"
                           xFract="0.92237947"
                           y3="1.98357"
                           yFract="0.44225573"
                           z3="10.13938"
                           zFract="0.4576999"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33629"
                           xFract="0.94639025"
                           y3="4.24922"
                           yFract="0.94740386"
                           z3="8.8101"
                           zFract="0.38712699"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10628"
                           xFract="0.43342027"
                           y3="-0.23604"
                           yFract="-0.05262735"
                           z3="8.3321"
                           zFract="0.38717162"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.42679"
                           xFract="0.43318015"
                           y3="2.06477"
                           yFract="0.46036003"
                           z3="8.49361"
                           zFract="0.3871338"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.04585"
                           xFract="0.1310212"
                           y3="0.64083"
                           yFract="0.14287912"
                           z3="5.3655"
                           zFract="0.24889306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31752"
                           xFract="0.13103906"
                           y3="2.8543"
                           yFract="0.63639323"
                           z3="5.51996"
                           zFract="0.24880963"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63227"
                           xFract="0.63328148"
                           y3="0.62075"
                           yFract="0.13840209"
                           z3="5.55432"
                           zFract="0.25036623"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93608"
                           xFract="0.63719397"
                           y3="2.8551"
                           yFract="0.6365716"
                           z3="5.6802"
                           zFract="0.24880765"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16905"
                           xFract="0.27383001"
                           y3="1.31017"
                           yFract="0.29211482"
                           z3="7.67927"
                           zFract="0.35362749"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48226"
                           xFract="0.27905778"
                           y3="3.54904"
                           yFract="0.79129209"
                           z3="7.6724"
                           zFract="0.34577513"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78511"
                           xFract="0.77953047"
                           y3="1.31071"
                           yFract="0.29223521"
                           z3="7.83905"
                           zFract="0.35361147"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05938"
                           xFract="0.77991216"
                           y3="3.52543"
                           yFract="0.78602802"
                           z3="7.99411"
                           zFract="0.35354674"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.91225"
                           xFract="0.92286444"
                           y3="1.98218"
                           yFract="0.44194581"
                           z3="10.13973"
                           zFract="0.45771379"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33924"
                           xFract="0.94724378"
                           y3="4.24667"
                           yFract="0.94683531"
                           z3="8.81149"
                           zFract="0.38718827"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10858"
                           xFract="0.43406262"
                           y3="-0.23782"
                           yFract="-0.05302422"
                           z3="8.33288"
                           zFract="0.38720473"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.42958"
                           xFract="0.43408716"
                           y3="2.06146"
                           yFract="0.45962204"
                           z3="8.49439"
                           zFract="0.38716805"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04686"
                           xFract="0.13135195"
                           y3="0.63961"
                           yFract="0.14260711"
                           z3="5.3658"
                           zFract="0.24890633"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31757"
                           xFract="0.13106872"
                           y3="2.85412"
                           yFract="0.6363531"
                           z3="5.52067"
                           zFract="0.24884326"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63272"
                           xFract="0.63340513"
                           y3="0.62042"
                           yFract="0.13832852"
                           z3="5.55349"
                           zFract="0.25032635"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93591"
                           xFract="0.63715666"
                           y3="2.85514"
                           yFract="0.63658052"
                           z3="5.68089"
                           zFract="0.24884061"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17172"
                           xFract="0.27465051"
                           y3="1.30743"
                           yFract="0.29150391"
                           z3="7.67822"
                           zFract="0.35357485"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4852"
                           xFract="0.27986607"
                           y3="3.54688"
                           yFract="0.7908105"
                           z3="7.6741"
                           zFract="0.3458504"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78854"
                           xFract="0.78054566"
                           y3="1.30754"
                           yFract="0.29152843"
                           z3="7.83851"
                           zFract="0.35358141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06177"
                           xFract="0.78058635"
                           y3="3.52352"
                           yFract="0.78560217"
                           z3="7.99418"
                           zFract="0.35354634"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.91543"
                           xFract="0.92375688"
                           y3="1.97968"
                           yFract="0.44138841"
                           z3="10.13942"
                           zFract="0.45769417"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34346"
                           xFract="0.94835727"
                           y3="4.24399"
                           yFract="0.94623778"
                           z3="8.81269"
                           zFract="0.38723715"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11095"
                           xFract="0.43470295"
                           y3="-0.23946"
                           yFract="-0.05338988"
                           z3="8.33311"
                           zFract="0.38721148"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.43258"
                           xFract="0.43496035"
                           y3="2.05882"
                           yFract="0.45903343"
                           z3="8.49583"
                           zFract="0.3872317"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.04849"
                           xFract="0.13188698"
                           y3="0.63763"
                           yFract="0.14216565"
                           z3="5.36628"
                           zFract="0.24892756"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31765"
                           xFract="0.13111528"
                           y3="2.85384"
                           yFract="0.63629067"
                           z3="5.52181"
                           zFract="0.24889725"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63345"
                           xFract="0.63360624"
                           y3="0.61988"
                           yFract="0.13820812"
                           z3="5.55213"
                           zFract="0.25026102"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.63709668"
                           y3="2.85521"
                           yFract="0.63659612"
                           z3="5.68201"
                           zFract="0.24889408"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17604"
                           xFract="0.2759777"
                           y3="1.3030"
                           yFract="0.2905162"
                           z3="7.67652"
                           zFract="0.35348963"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48996"
                           xFract="0.28117281"
                           y3="3.5434"
                           yFract="0.7900346"
                           z3="7.67687"
                           zFract="0.34597309"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79411"
                           xFract="0.78219225"
                           y3="1.30241"
                           yFract="0.29038465"
                           z3="7.83764"
                           zFract="0.35353289"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06563"
                           xFract="0.78167578"
                           y3="3.52043"
                           yFract="0.78491322"
                           z3="7.99428"
                           zFract="0.35354507"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.92057"
                           xFract="0.92519928"
                           y3="1.97564"
                           yFract="0.44048766"
                           z3="10.13892"
                           zFract="0.45766251"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3503"
                           xFract="0.95016276"
                           y3="4.23964"
                           yFract="0.94526791"
                           z3="8.81463"
                           zFract="0.38731615"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11479"
                           xFract="0.43574187"
                           y3="-0.24213"
                           yFract="-0.05398518"
                           z3="8.33347"
                           zFract="0.38722183"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.43744"
                           xFract="0.43637416"
                           y3="2.05455"
                           yFract="0.45808139"
                           z3="8.49817"
                           zFract="0.38733514"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.04895"
                           xFract="0.13201479"
                           y3="0.63728"
                           yFract="0.14208761"
                           z3="5.36566"
                           zFract="0.24889759"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31777"
                           xFract="0.13112404"
                           y3="2.85397"
                           yFract="0.63631965"
                           z3="5.52163"
                           zFract="0.2488882"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63359"
                           xFract="0.63366551"
                           y3="0.61959"
                           yFract="0.13814346"
                           z3="5.55185"
                           zFract="0.2502479"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.63719824"
                           y3="2.85487"
                           yFract="0.63652032"
                           z3="5.68221"
                           zFract="0.24890313"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17841"
                           xFract="0.27658693"
                           y3="1.30164"
                           yFract="0.29021297"
                           z3="7.67586"
                           zFract="0.35345394"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49199"
                           xFract="0.28185736"
                           y3="3.54077"
                           yFract="0.78944822"
                           z3="7.67809"
                           zFract="0.34602914"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79594"
                           xFract="0.78275373"
                           y3="1.30054"
                           yFract="0.28996772"
                           z3="7.83772"
                           zFract="0.3535345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06767"
                           xFract="0.78222788"
                           y3="3.51901"
                           yFract="0.78459662"
                           z3="7.99469"
                           zFract="0.35356089"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.92353"
                           xFract="0.92603031"
                           y3="1.97331"
                           yFract="0.43996816"
                           z3="10.13907"
                           zFract="0.45766494"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35284"
                           xFract="0.95086928"
                           y3="4.2377"
                           yFract="0.94483537"
                           z3="8.81517"
                           zFract="0.38733752"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11695"
                           xFract="0.43630051"
                           y3="-0.2434"
                           yFract="-0.05426834"
                           z3="8.33376"
                           zFract="0.38723139"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.43967"
                           xFract="0.43702741"
                           y3="2.05255"
                           yFract="0.45763547"
                           z3="8.49854"
                           zFract="0.38734949"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05036"
                           xFract="0.13240511"
                           y3="0.63622"
                           yFract="0.14185128"
                           z3="5.36379"
                           zFract="0.24880712"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31812"
                           xFract="0.1311495"
                           y3="2.85435"
                           yFract="0.63640438"
                           z3="5.52107"
                           zFract="0.24886015"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63401"
                           xFract="0.63384222"
                           y3="0.61873"
                           yFract="0.13795172"
                           z3="5.55098"
                           zFract="0.25020711"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93698"
                           xFract="0.6375079"
                           y3="2.85384"
                           yFract="0.63629067"
                           z3="5.68283"
                           zFract="0.24893116"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18553"
                           xFract="0.27841546"
                           y3="1.29757"
                           yFract="0.28930553"
                           z3="7.67389"
                           zFract="0.35334731"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49811"
                           xFract="0.2839157"
                           y3="3.53289"
                           yFract="0.7876913"
                           z3="7.68175"
                           zFract="0.34619721"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80143"
                           xFract="0.78443927"
                           y3="1.29492"
                           yFract="0.28871468"
                           z3="7.83794"
                           zFract="0.35353842"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07378"
                           xFract="0.78388224"
                           y3="3.51475"
                           yFract="0.78364681"
                           z3="7.99591"
                           zFract="0.3536079"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.93241"
                           xFract="0.9285234"
                           y3="1.96632"
                           yFract="0.43840967"
                           z3="10.13952"
                           zFract="0.4576722"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36045"
                           xFract="0.95298801"
                           y3="4.23187"
                           yFract="0.94353551"
                           z3="8.81679"
                           zFract="0.38740168"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12343"
                           xFract="0.43797865"
                           y3="-0.24723"
                           yFract="-0.05512227"
                           z3="8.33461"
                           zFract="0.38725917"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.44635"
                           xFract="0.43898744"
                           y3="2.04653"
                           yFract="0.45629325"
                           z3="8.49965"
                           zFract="0.3873926"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05022"
                           xFract="0.13239581"
                           y3="0.63606"
                           yFract="0.1418156"
                           z3="5.36355"
                           zFract="0.24879647"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31903"
                           xFract="0.13130877"
                           y3="2.8545"
                           yFract="0.63643782"
                           z3="5.52055"
                           zFract="0.24883275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63415"
                           xFract="0.63388817"
                           y3="0.61856"
                           yFract="0.13791381"
                           z3="5.55147"
                           zFract="0.25023009"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93826"
                           xFract="0.63789197"
                           y3="2.85261"
                           yFract="0.63601643"
                           z3="5.68246"
                           zFract="0.24891208"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18752"
                           xFract="0.2789801"
                           y3="1.29595"
                           yFract="0.28894433"
                           z3="7.6733"
                           zFract="0.35331646"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50053"
                           xFract="0.28456126"
                           y3="3.53129"
                           yFract="0.78733456"
                           z3="7.68121"
                           zFract="0.34616744"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80389"
                           xFract="0.78512588"
                           y3="1.29302"
                           yFract="0.28829106"
                           z3="7.83857"
                           zFract="0.3535642"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07627"
                           xFract="0.78457465"
                           y3="3.51285"
                           yFract="0.78322319"
                           z3="7.99688"
                           zFract="0.35364962"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.93669"
                           xFract="0.92977622"
                           y3="1.96249"
                           yFract="0.43755574"
                           z3="10.13965"
                           zFract="0.45767238"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36208"
                           xFract="0.95352082"
                           y3="4.22991"
                           yFract="0.94309851"
                           z3="8.81686"
                           zFract="0.38740355"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12666"
                           xFract="0.43878636"
                           y3="-0.24888"
                           yFract="-0.05549015"
                           z3="8.33491"
                           zFract="0.38726675"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.4489"
                           xFract="0.43981362"
                           y3="2.04353"
                           yFract="0.45562438"
                           z3="8.49973"
                           zFract="0.38739403"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.04978"
                           xFract="0.13236628"
                           y3="0.63556"
                           yFract="0.14170412"
                           z3="5.36283"
                           zFract="0.24876463"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32175"
                           xFract="0.13178687"
                           y3="2.85493"
                           yFract="0.63653369"
                           z3="5.5190"
                           zFract="0.2487511"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63456"
                           xFract="0.6340263"
                           y3="0.61803"
                           yFract="0.13779564"
                           z3="5.55292"
                           zFract="0.25029816"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94211"
                           xFract="0.63904499"
                           y3="2.84893"
                           yFract="0.63519594"
                           z3="5.68135"
                           zFract="0.24885478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19352"
                           xFract="0.28067762"
                           y3="1.29111"
                           yFract="0.28786521"
                           z3="7.67151"
                           zFract="0.35322283"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50779"
                           xFract="0.28649571"
                           y3="3.52651"
                           yFract="0.78626882"
                           z3="7.67962"
                           zFract="0.34607951"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81128"
                           xFract="0.78718875"
                           y3="1.28731"
                           yFract="0.28701796"
                           z3="7.84047"
                           zFract="0.35364199"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08372"
                           xFract="0.78665023"
                           y3="3.50713"
                           yFract="0.78194786"
                           z3="7.99979"
                           zFract="0.35377488"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.94954"
                           xFract="0.93353438"
                           y3="1.95102"
                           yFract="0.43499839"
                           z3="10.14004"
                           zFract="0.45767285"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36695"
                           xFract="0.95511649"
                           y3="4.22402"
                           yFract="0.94178528"
                           z3="8.81704"
                           zFract="0.38740782"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13633"
                           xFract="0.44120338"
                           y3="-0.25381"
                           yFract="-0.05658934"
                           z3="8.33582"
                           zFract="0.38728998"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.45653"
                           xFract="0.44228828"
                           y3="2.03453"
                           yFract="0.45361774"
                           z3="8.49997"
                           zFract="0.38739836"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.04996"
                           xFract="0.13237775"
                           y3="0.63577"
                           yFract="0.14175095"
                           z3="5.36313"
                           zFract="0.2487779"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32062"
                           xFract="0.1315884"
                           y3="2.85475"
                           yFract="0.63649356"
                           z3="5.51964"
                           zFract="0.24878484"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63439"
                           xFract="0.633969"
                           y3="0.61825"
                           yFract="0.1378447"
                           z3="5.55232"
                           zFract="0.25026999"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94052"
                           xFract="0.63856879"
                           y3="2.85045"
                           yFract="0.63553484"
                           z3="5.68181"
                           zFract="0.24887852"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19104"
                           xFract="0.27997604"
                           y3="1.29311"
                           yFract="0.28831113"
                           z3="7.67225"
                           zFract="0.35326154"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50479"
                           xFract="0.28569582"
                           y3="3.52849"
                           yFract="0.78671028"
                           z3="7.68028"
                           zFract="0.34611598"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80823"
                           xFract="0.78633699"
                           y3="1.28967"
                           yFract="0.28754415"
                           z3="7.83969"
                           zFract="0.35361008"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08064"
                           xFract="0.78579267"
                           y3="3.50949"
                           yFract="0.78247405"
                           z3="7.99859"
                           zFract="0.35372325"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.94424"
                           xFract="0.93198441"
                           y3="1.95575"
                           yFract="0.43605299"
                           z3="10.13988"
                           zFract="0.45767269"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36494"
                           xFract="0.95445801"
                           y3="4.22645"
                           yFract="0.94232707"
                           z3="8.81697"
                           zFract="0.38740626"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13234"
                           xFract="0.44020543"
                           y3="-0.25177"
                           yFract="-0.05613451"
                           z3="8.33545"
                           zFract="0.38728064"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.45338"
                           xFract="0.44126725"
                           y3="2.03824"
                           yFract="0.45444492"
                           z3="8.49987"
                           zFract="0.38739653"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.04989"
                           xFract="0.1323731"
                           y3="0.63569"
                           yFract="0.14173311"
                           z3="5.36301"
                           zFract="0.24877258"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32106"
                           xFract="0.13166569"
                           y3="2.85482"
                           yFract="0.63650917"
                           z3="5.5194"
                           zFract="0.24877214"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63445"
                           xFract="0.63398948"
                           y3="0.61817"
                           yFract="0.13782686"
                           z3="5.55255"
                           zFract="0.2502808"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94114"
                           xFract="0.63875418"
                           y3="2.84986"
                           yFract="0.63540329"
                           z3="5.68163"
                           zFract="0.24886923"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1920"
                           xFract="0.28024715"
                           y3="1.29234"
                           yFract="0.28813945"
                           z3="7.67196"
                           zFract="0.35324638"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50595"
                           xFract="0.2860056"
                           y3="3.52772"
                           yFract="0.7865386"
                           z3="7.68003"
                           zFract="0.34610213"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80941"
                           xFract="0.78666729"
                           y3="1.28875"
                           yFract="0.28733902"
                           z3="7.83999"
                           zFract="0.35362235"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.78612491"
                           y3="3.50857"
                           yFract="0.78226892"
                           z3="7.99905"
                           zFract="0.35374304"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.94629"
                           xFract="0.93258398"
                           y3="1.95392"
                           yFract="0.43564498"
                           z3="10.13994"
                           zFract="0.45767266"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36572"
                           xFract="0.95471321"
                           y3="4.22551"
                           yFract="0.94211749"
                           z3="8.8170"
                           zFract="0.387407"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13388"
                           xFract="0.4405909"
                           y3="-0.25256"
                           yFract="-0.05631064"
                           z3="8.33559"
                           zFract="0.38728412"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.4546"
                           xFract="0.44166304"
                           y3="2.0368"
                           yFract="0.45412386"
                           z3="8.49991"
                           zFract="0.3873973"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05054"
                           xFract="0.13259206"
                           y3="0.63485"
                           yFract="0.14154582"
                           z3="5.36388"
                           zFract="0.24881313"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32276"
                           xFract="0.13209542"
                           y3="2.85391"
                           yFract="0.63630627"
                           z3="5.51953"
                           zFract="0.24877488"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63427"
                           xFract="0.63400577"
                           y3="0.61771"
                           yFract="0.1377243"
                           z3="5.55344"
                           zFract="0.25032405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94225"
                           xFract="0.63902763"
                           y3="2.84933"
                           yFract="0.63528512"
                           z3="5.68118"
                           zFract="0.24884569"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1932"
                           xFract="0.28065018"
                           y3="1.2908"
                           yFract="0.28779609"
                           z3="7.6721"
                           zFract="0.35325209"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50805"
                           xFract="0.28646823"
                           y3="3.52721"
                           yFract="0.78642489"
                           z3="7.67866"
                           zFract="0.34603232"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81106"
                           xFract="0.78703404"
                           y3="1.28832"
                           yFract="0.28724315"
                           z3="7.84025"
                           zFract="0.35363057"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08287"
                           xFract="0.78657808"
                           y3="3.5063"
                           yFract="0.78176281"
                           z3="7.99893"
                           zFract="0.35373817"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.95111"
                           xFract="0.93373795"
                           y3="1.95192"
                           yFract="0.43519906"
                           z3="10.14227"
                           zFract="0.45777196"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36672"
                           xFract="0.95504759"
                           y3="4.22424"
                           yFract="0.94183433"
                           z3="8.81652"
                           zFract="0.3873836"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13579"
                           xFract="0.44117784"
                           y3="-0.25452"
                           yFract="-0.05674765"
                           z3="8.33495"
                           zFract="0.38725171"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.45609"
                           xFract="0.44208216"
                           y3="2.03562"
                           yFract="0.45386077"
                           z3="8.49862"
                           zFract="0.38733415"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0507"
                           xFract="0.13264743"
                           y3="0.63463"
                           yFract="0.14149677"
                           z3="5.3641"
                           zFract="0.24882341"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3232"
                           xFract="0.13220603"
                           y3="2.85368"
                           yFract="0.63625499"
                           z3="5.51957"
                           zFract="0.24877588"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63422"
                           xFract="0.63400943"
                           y3="0.61759"
                           yFract="0.13769754"
                           z3="5.55367"
                           zFract="0.25033524"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94254"
                           xFract="0.63909814"
                           y3="2.8492"
                           yFract="0.63525614"
                           z3="5.68106"
                           zFract="0.24883942"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19351"
                           xFract="0.28075343"
                           y3="1.29041"
                           yFract="0.28770914"
                           z3="7.67213"
                           zFract="0.35325326"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50859"
                           xFract="0.28658817"
                           y3="3.52707"
                           yFract="0.78639368"
                           z3="7.67831"
                           zFract="0.3460145"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81148"
                           xFract="0.78712746"
                           y3="1.28821"
                           yFract="0.28721863"
                           z3="7.84031"
                           zFract="0.35363237"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08314"
                           xFract="0.7866947"
                           y3="3.50572"
                           yFract="0.78163349"
                           z3="7.9989"
                           zFract="0.35373695"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.95234"
                           xFract="0.93403238"
                           y3="1.95141"
                           yFract="0.43508535"
                           z3="10.14287"
                           zFract="0.45779755"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36698"
                           xFract="0.9551345"
                           y3="4.22391"
                           yFract="0.94176076"
                           z3="8.8164"
                           zFract="0.38737774"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13627"
                           xFract="0.44132617"
                           y3="-0.25502"
                           yFract="-0.05685913"
                           z3="8.33479"
                           zFract="0.38724361"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.45647"
                           xFract="0.44218894"
                           y3="2.03532"
                           yFract="0.45379388"
                           z3="8.49829"
                           zFract="0.387318"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05153"
                           xFract="0.13284676"
                           y3="0.63428"
                           yFract="0.14141874"
                           z3="5.3645"
                           zFract="0.24884046"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32405"
                           xFract="0.13249364"
                           y3="2.85257"
                           yFract="0.63600751"
                           z3="5.51989"
                           zFract="0.24879037"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63489"
                           xFract="0.63421449"
                           y3="0.61691"
                           yFract="0.13754593"
                           z3="5.5540"
                           zFract="0.25035"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94343"
                           xFract="0.63926798"
                           y3="2.84922"
                           yFract="0.6352606"
                           z3="5.68075"
                           zFract="0.2488222"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19387"
                           xFract="0.28084191"
                           y3="1.29024"
                           yFract="0.28767123"
                           z3="7.67311"
                           zFract="0.35329871"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50843"
                           xFract="0.28654614"
                           y3="3.52717"
                           yFract="0.78641597"
                           z3="7.67799"
                           zFract="0.3459997"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8119"
                           xFract="0.7872342"
                           y3="1.28798"
                           yFract="0.28716734"
                           z3="7.84049"
                           zFract="0.35364003"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08386"
                           xFract="0.78693385"
                           y3="3.50482"
                           yFract="0.78143283"
                           z3="7.9984"
                           zFract="0.3537128"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.95222"
                           xFract="0.9340425"
                           y3="1.95111"
                           yFract="0.43501846"
                           z3="10.14339"
                           zFract="0.45782291"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3674"
                           xFract="0.95520793"
                           y3="4.22398"
                           yFract="0.94177636"
                           z3="8.81546"
                           zFract="0.38733209"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13615"
                           xFract="0.44142625"
                           y3="-0.25613"
                           yFract="-0.05710661"
                           z3="8.33428"
                           zFract="0.38722177"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.4567"
                           xFract="0.44210235"
                           y3="2.0365"
                           yFract="0.45405697"
                           z3="8.49703"
                           zFract="0.38725596"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05296"
                           xFract="0.13319097"
                           y3="0.63367"
                           yFract="0.14128273"
                           z3="5.3652"
                           zFract="0.24887035"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32554"
                           xFract="0.13299605"
                           y3="2.85064"
                           yFract="0.6355772"
                           z3="5.52046"
                           zFract="0.24881617"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63604"
                           xFract="0.63456787"
                           y3="0.61573"
                           yFract="0.13728284"
                           z3="5.55457"
                           zFract="0.25037553"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94498"
                           xFract="0.6395632"
                           y3="2.84926"
                           yFract="0.63526951"
                           z3="5.6802"
                           zFract="0.24879173"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1945"
                           xFract="0.28099702"
                           y3="1.28994"
                           yFract="0.28760435"
                           z3="7.67483"
                           zFract="0.35337849"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50816"
                           xFract="0.28647395"
                           y3="3.52735"
                           yFract="0.7864561"
                           z3="7.67743"
                           zFract="0.34597378"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81264"
                           xFract="0.78742058"
                           y3="1.28759"
                           yFract="0.28708039"
                           z3="7.84079"
                           zFract="0.35365269"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08512"
                           xFract="0.78735181"
                           y3="3.50325"
                           yFract="0.78108278"
                           z3="7.99754"
                           zFract="0.35367123"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.95202"
                           xFract="0.9340627"
                           y3="1.95058"
                           yFract="0.43490029"
                           z3="10.14431"
                           zFract="0.45786775"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36814"
                           xFract="0.95533766"
                           y3="4.2241"
                           yFract="0.94180312"
                           z3="8.81381"
                           zFract="0.38725196"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13594"
                           xFract="0.4416"
                           y3="-0.25806"
                           yFract="-0.05753692"
                           z3="8.3334"
                           zFract="0.3871841"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.4571"
                           xFract="0.4419509"
                           y3="2.03856"
                           yFract="0.45451627"
                           z3="8.49484"
                           zFract="0.3871481"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05364"
                           xFract="0.13334687"
                           y3="0.63345"
                           yFract="0.14123368"
                           z3="5.3651"
                           zFract="0.24886405"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32641"
                           xFract="0.13325754"
                           y3="2.8498"
                           yFract="0.63538991"
                           z3="5.52028"
                           zFract="0.24880658"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63724"
                           xFract="0.63487761"
                           y3="0.61503"
                           yFract="0.13712677"
                           z3="5.55478"
                           zFract="0.25038313"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94567"
                           xFract="0.63973658"
                           y3="2.8489"
                           yFract="0.63518925"
                           z3="5.68007"
                           zFract="0.24878421"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19452"
                           xFract="0.28111306"
                           y3="1.28893"
                           yFract="0.28737916"
                           z3="7.67594"
                           zFract="0.35343246"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50886"
                           xFract="0.28657818"
                           y3="3.52763"
                           yFract="0.78651853"
                           z3="7.67664"
                           zFract="0.34593404"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81287"
                           xFract="0.78742839"
                           y3="1.28792"
                           yFract="0.28715397"
                           z3="7.8407"
                           zFract="0.35364723"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08488"
                           xFract="0.78731652"
                           y3="3.50315"
                           yFract="0.78106048"
                           z3="7.99716"
                           zFract="0.35365418"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.95137"
                           xFract="0.93398479"
                           y3="1.95015"
                           yFract="0.43480442"
                           z3="10.14474"
                           zFract="0.45789062"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36808"
                           xFract="0.95531607"
                           y3="4.22419"
                           yFract="0.94182318"
                           z3="8.81333"
                           zFract="0.38722935"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13614"
                           xFract="0.44173196"
                           y3="-0.2589"
                           yFract="-0.05772421"
                           z3="8.33282"
                           zFract="0.38715758"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.45748"
                           xFract="0.44191774"
                           y3="2.03952"
                           yFract="0.45473031"
                           z3="8.4942"
                           zFract="0.38711523"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-33.10420345</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-33.06396782</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-33.09079158</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5054</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5806169E-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="1.05364"
                        xFract="0.13334687"
                        y3="0.63345"
                        yFract="0.14123368"
                        z3="5.3651"
                        zFract="0.24886405"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.32641"
                        xFract="0.13325754"
                        y3="2.8498"
                        yFract="0.63538991"
                        z3="5.52028"
                        zFract="0.24880658"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63724"
                        xFract="0.63487761"
                        y3="0.61503"
                        yFract="0.13712677"
                        z3="5.55478"
                        zFract="0.25038313"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94567"
                        xFract="0.63973658"
                        y3="2.8489"
                        yFract="0.63518925"
                        z3="5.68007"
                        zFract="0.24878421"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.19452"
                        xFract="0.28111306"
                        y3="1.28893"
                        yFract="0.28737916"
                        z3="7.67594"
                        zFract="0.35343246"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50886"
                        xFract="0.28657818"
                        y3="3.52763"
                        yFract="0.78651853"
                        z3="7.67664"
                        zFract="0.34593404"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81287"
                        xFract="0.78742839"
                        y3="1.28792"
                        yFract="0.28715397"
                        z3="7.8407"
                        zFract="0.35364723"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.08488"
                        xFract="0.78731652"
                        y3="3.50315"
                        yFract="0.78106048"
                        z3="7.99716"
                        zFract="0.35365418"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="5.95137"
                        xFract="0.93398479"
                        y3="1.95015"
                        yFract="0.43480442"
                        z3="10.14474"
                        zFract="0.45789062"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.36808"
                        xFract="0.95531607"
                        y3="4.22419"
                        yFract="0.94182318"
                        z3="8.81333"
                        zFract="0.38722935"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.13614"
                        xFract="0.44173196"
                        y3="-0.2589"
                        yFract="-0.05772421"
                        z3="8.33282"
                        zFract="0.38715758"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.45748"
                        xFract="0.44191774"
                        y3="2.03952"
                        yFract="0.45473031"
                        z3="8.4942"
                        zFract="0.38711523"/>
               </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 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H3BrCu16">
                  <atomArray count="3 1 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1096.6400000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
