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                  <atom elementType="H"
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                        x3="3.91707407"
                        xFract="0.66295586"
                        y3="10.1560397"
                        yFract="0.7948953"
                        z3="9.21750198"
                        zFract="0.38284109"/>
                  <atom elementType="H"
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                        y3="1.14108872"
                        yFract="0.089311"
                        z3="6.75965885"
                        zFract="0.28075667"/>
                  <atom elementType="H"
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                        y3="2.40292566"
                        yFract="0.18807275"
                        z3="7.23167094"
                        zFract="0.30036129"/>
                  <atom elementType="H"
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                        xFract="0.08611631"
                        y3="4.06661554"
                        yFract="0.31828682"
                        z3="7.02232657"
                        zFract="0.29166635"/>
                  <atom elementType="H"
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                        z3="6.86997145"
                        zFract="0.28533841"/>
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                        z3="6.73488213"
                        zFract="0.27972759"/>
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                        yFract="0.85410815"
                        z3="7.83950212"
                        zFract="0.32560704"/>
                  <atom elementType="H"
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                        zFract="0.40938092"/>
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                        z3="9.85649017"
                        zFract="0.40938092"/>
                  <atom elementType="O"
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                        y3="12.21446429"
                        yFract="0.95600456"
                        z3="9.96832128"
                        zFract="0.41402573"/>
                  <atom elementType="O"
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                        x3="0.94116981"
                        xFract="0.16267994"
                        y3="2.5268311"
                        yFract="0.19777061"
                        z3="8.77906973"
                        zFract="0.36463118"/>
                  <atom elementType="O"
                        id="a91"
                        x3="10.68000941"
                        xFract="0.97466137"
                        y3="6.40734994"
                        yFract="0.50149197"
                        z3="9.27828787"
                        zFract="0.38536578"/>
                  <atom elementType="O"
                        id="a92"
                        x3="0.13311444"
                        xFract="0.2522258"
                        y3="6.21460291"
                        yFract="0.486406"
                        z3="9.60475586"
                        zFract="0.39892535"/>
                  <atom elementType="O"
                        id="a93"
                        x3="-4.90015291"
                        xFract="0.15728667"
                        y3="12.50648378"
                        yFract="0.97886041"
                        z3="8.14542003"
                        zFract="0.33831308"/>
                  <atom elementType="O"
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                        x3="10.60970247"
                        xFract="0.87639037"
                        y3="4.01799147"
                        yFract="0.3144811"
                        z3="7.69576882"
                        zFract="0.3196372"/>
                  <atom elementType="O"
                        id="a95"
                        x3="12.73371704"
                        xFract="0.88574334"
                        y3="0.57808816"
                        yFract="0.04524594"
                        z3="7.74291725"
                        zFract="0.32159547"/>
                  <atom elementType="O"
                        id="a96"
                        x3="-1.81531192"
                        xFract="0.15493141"
                        y3="7.10319814"
                        yFract="0.55595478"
                        z3="7.54445694"
                        zFract="0.31335259"/>
                  <atom elementType="O"
                        id="a97"
                        x3="1.64471239"
                        xFract="0.41901948"
                        y3="7.8585425"
                        yFract="0.61507425"
                        z3="7.5676682"
                        zFract="0.31431665"/>
                  <atom elementType="O"
                        id="a98"
                        x3="3.50086057"
                        xFract="0.63575611"
                        y3="10.18190332"
                        yFract="0.7969196"
                        z3="8.33356017"
                        zFract="0.34612732"/>
                  <atom elementType="O"
                        id="a99"
                        x3="9.71038025"
                        xFract="0.69659732"
                        y3="0.98138434"
                        yFract="0.07681122"
                        z3="7.72869643"
                        zFract="0.32100482"/>
                  <atom elementType="O"
                        id="a100"
                        x3="4.4104722"
                        xFract="0.39658048"
                        y3="2.49471884"
                        yFract="0.19525724"
                        z3="8.1855918"
                        zFract="0.33998158"/>
                  <atom elementType="O"
                        id="a101"
                        x3="-1.34207341"
                        xFract="0.06667637"
                        y3="4.02833066"
                        yFract="0.31529033"
                        z3="7.96687009"
                        zFract="0.33089716"/>
                  <atom elementType="O"
                        id="a102"
                        x3="-0.62404806"
                        xFract="0.44813816"
                        y3="12.53222488"
                        yFract="0.98087512"
                        z3="7.84141115"
                        zFract="0.32568633"/>
                  <atom elementType="O"
                        id="a103"
                        x3="7.27870119"
                        xFract="0.75539642"
                        y3="6.69567828"
                        yFract="0.52405892"
                        z3="7.65637593"
                        zFract="0.31800105"/>
                  <atom elementType="O"
                        id="a104"
                        x3="6.70511809"
                        xFract="0.86417772"
                        y3="10.4688583"
                        yFract="0.81937906"
                        z3="8.22068341"
                        zFract="0.34143908"/>
                  <atom elementType="C"
                        id="a105"
                        x3="4.63940961"
                        xFract="0.61452508"
                        y3="7.66735881"
                        yFract="0.60011064"
                        z3="9.32149015"
                        zFract="0.38716015"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a5 a45" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a10 a51" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a11 a53" order="S"/>
                  <bond atomRefs2="a11 a51" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a53" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a14 a55" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a55" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a17 a57" order="S"/>
                  <bond atomRefs2="a17 a59" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a18 a59" order="S"/>
                  <bond atomRefs2="a19 a61" order="S"/>
                  <bond atomRefs2="a19 a59" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a20 a61" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a21 a63" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a22 a63" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a63" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a61" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
                  <bond atomRefs2="a34 a90" order="S"/>
                  <bond atomRefs2="a36 a94" order="S"/>
                  <bond atomRefs2="a36 a95" order="S"/>
                  <bond atomRefs2="a38 a101" order="S"/>
                  <bond atomRefs2="a38 a96" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a40 a68" order="S"/>
                  <bond atomRefs2="a40 a89" order="S"/>
                  <bond atomRefs2="a40 a93" order="S"/>
                  <bond atomRefs2="a42 a100" order="S"/>
                  <bond atomRefs2="a42 a50" order="S"/>
                  <bond atomRefs2="a44 a90" order="S"/>
                  <bond atomRefs2="a44 a92" order="S"/>
                  <bond atomRefs2="a46 a97" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a92" order="S"/>
                  <bond atomRefs2="a46 a96" order="S"/>
                  <bond atomRefs2="a48 a102" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a50 a99" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a52 a100" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a54 a103" order="S"/>
                  <bond atomRefs2="a54 a104" order="S"/>
                  <bond atomRefs2="a56 a98" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a58 a98" order="S"/>
                  <bond atomRefs2="a60 a94" order="S"/>
                  <bond atomRefs2="a62 a103" order="S"/>
                  <bond atomRefs2="a62 a91" order="S"/>
                  <bond atomRefs2="a64 a93" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a105" order="S"/>
                  <bond atomRefs2="a65 a103" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a100" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a97" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a96" order="S"/>
                  <bond atomRefs2="a70 a105" order="S"/>
                  <bond atomRefs2="a70 a98" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a86 a104" order="S"/>
                  <bond atomRefs2="a87 a105" order="S"/>
                  <bond atomRefs2="a88 a105" order="S"/>
               </bondArray>
               <formula concise="CH18Br32Co38O16">
                  <atomArray count="1 18 32 38 16" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5064.390699999998</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <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">684.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</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>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ldaul">
                  <array dataType="xsd:integer" size="5">-1 2 -1 -1 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="5">0 3.52 0 0 0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="5">0 0 0 0 0</array>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Br 06Sep2000|PAW_PBE Co 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Br Co H O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">79.90 58.93 1.00 16.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">7.00 9.00 1.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">32 38 18 16 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.040</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">1 1 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 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">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">88.857</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">93.908</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-444.41318345</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-444.41318344</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-444.41318345</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.8394</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1640406E-04</array>
                  </module>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.07657438131446</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
                  <bond atomRefs2="a34 a90" order="S"/>
                  <bond atomRefs2="a36 a94" order="S"/>
                  <bond atomRefs2="a36 a95" order="S"/>
                  <bond atomRefs2="a38 a101" order="S"/>
                  <bond atomRefs2="a38 a96" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a40 a68" order="S"/>
                  <bond atomRefs2="a40 a89" order="S"/>
                  <bond atomRefs2="a40 a93" order="S"/>
                  <bond atomRefs2="a42 a100" order="S"/>
                  <bond atomRefs2="a42 a50" order="S"/>
                  <bond atomRefs2="a44 a90" order="S"/>
                  <bond atomRefs2="a44 a92" order="S"/>
                  <bond atomRefs2="a46 a97" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a92" order="S"/>
                  <bond atomRefs2="a46 a96" order="S"/>
                  <bond atomRefs2="a48 a102" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a50 a99" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a52 a100" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a54 a103" order="S"/>
                  <bond atomRefs2="a54 a104" order="S"/>
                  <bond atomRefs2="a56 a98" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a58 a98" order="S"/>
                  <bond atomRefs2="a60 a94" order="S"/>
                  <bond atomRefs2="a62 a103" order="S"/>
                  <bond atomRefs2="a62 a91" order="S"/>
                  <bond atomRefs2="a64 a93" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a105" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a103" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a100" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a97" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a96" order="S"/>
                  <bond atomRefs2="a70 a105" order="S"/>
                  <bond atomRefs2="a70 a98" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a74 a92" order="S"/>
                  <bond atomRefs2="a76 a94" order="S"/>
                  <bond atomRefs2="a77 a95" order="S"/>
                  <bond atomRefs2="a78 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a99" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a83 a101" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a85 a103" order="S"/>
                  <bond atomRefs2="a86 a104" order="S"/>
                  <bond atomRefs2="a87 a105" order="S"/>
                  <bond atomRefs2="a88 a105" order="S"/>
               </bondArray>
               <formula concise="CH18Br32Co38O16">
                  <atomArray count="1 18 32 38 16" elementType="C H Br Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5064.390699999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
