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                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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">60.0</scalar>
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                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
               </bondArray>
               <formula concise="CH3Ir48">
                  <atomArray count="1 3 48" elementType="C H Ir"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9238.426699999998</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</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-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">439.0000</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: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>
            </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 Ir 06Sep2000|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Ir C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">192.22 12.01 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">9.00 4.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">48 1 3</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.48459300263317</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.484593002633178</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ir"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a2"
                        x3="2.37114825"
                        xFract="0.16666667"
                        y3="1.36898308"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a3"
                        x3="4.7422965"
                        xFract="0.33333333"
                        y3="2.73796616"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a4"
                        x3="4.7422965"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a5"
                        x3="7.11344475"
                        xFract="0.66666667"
                        y3="1.36898308"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a6"
                        x3="9.484593"
                        xFract="0.83333333"
                        y3="2.73796616"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a7"
                        x3="2.37114825"
                        xFract="-0.0000"
                        y3="4.10694924"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a8"
                        x3="4.7422965"
                        xFract="0.16666667"
                        y3="5.47593232"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a9"
                        x3="7.11344475"
                        xFract="0.33333333"
                        y3="6.8449154"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a10"
                        x3="7.11344475"
                        xFract="0.5000"
                        y3="4.10694924"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a11"
                        x3="9.484593"
                        xFract="0.66666667"
                        y3="5.47593232"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a12"
                        x3="11.85574125"
                        xFract="0.83333333"
                        y3="6.8449154"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a13"
                        x3="1.5807655"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.23554001"
                        zFract="0.111777"/>
                  <atom elementType="Ir"
                        id="a14"
                        x3="1.5807655"
                        xFract="-0.0000"
                        y3="2.73796616"
                        yFract="0.33333333"
                        z3="2.23554001"
                        zFract="0.111777"/>
                  <atom elementType="Ir"
                        id="a15"
                        x3="3.95191375"
                        xFract="0.33333333"
                        y3="1.36898308"
                        yFract="0.16666667"
                        z3="2.23554001"
                        zFract="0.111777"/>
                  <atom elementType="Ir"
                        id="a16"
                        x3="6.323062"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.23554001"
                        zFract="0.111777"/>
                  <atom elementType="Ir"
                        id="a17"
                        x3="6.323062"
                        xFract="0.5000"
                        y3="2.73796616"
                        yFract="0.33333333"
                        z3="2.23554001"
                        zFract="0.111777"/>
                  <atom elementType="Ir"
                        id="a18"
                        x3="8.69421025"
                        xFract="0.83333333"
                        y3="1.36898308"
                        yFract="0.16666667"
                        z3="2.23554001"
                        zFract="0.111777"/>
                  <atom elementType="Ir"
                        id="a19"
                        x3="3.95191375"
                        xFract="0.16666667"
                        y3="4.10694924"
                        yFract="0.5000"
                        z3="2.23554001"
                        zFract="0.111777"/>
                  <atom elementType="Ir"
                        id="a20"
                        x3="3.95191375"
                        xFract="-0.0000"
                        y3="6.8449154"
                        yFract="0.83333333"
                        z3="2.23554001"
                        zFract="0.111777"/>
                  <atom elementType="Ir"
                        id="a21"
                        x3="6.323062"
                        xFract="0.33333333"
                        y3="5.47593232"
                        yFract="0.66666667"
                        z3="2.23554001"
                        zFract="0.111777"/>
                  <atom elementType="Ir"
                        id="a22"
                        x3="8.69421025"
                        xFract="0.66666667"
                        y3="4.10694924"
                        yFract="0.5000"
                        z3="2.23554001"
                        zFract="0.111777"/>
                  <atom elementType="Ir"
                        id="a23"
                        x3="8.69421025"
                        xFract="0.5000"
                        y3="6.8449154"
                        yFract="0.83333333"
                        z3="2.23554001"
                        zFract="0.111777"/>
                  <atom elementType="Ir"
                        id="a24"
                        x3="11.0653585"
                        xFract="0.83333333"
                        y3="5.47593232"
                        yFract="0.66666667"
                        z3="2.23554001"
                        zFract="0.111777"/>
                  <atom elementType="Ir"
                        id="a25"
                        x3="0.78250718"
                        xFract="-0.00002431"
                        y3="1.35574153"
                        yFract="0.16505458"
                        z3="4.43573635"
                        zFract="0.22178682"/>
                  <atom elementType="Ir"
                        id="a26"
                        x3="3.15800405"
                        xFract="0.33296147"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.41279081"
                        zFract="0.22063954"/>
                  <atom elementType="Ir"
                        id="a27"
                        x3="3.15775624"
                        xFract="0.16625841"
                        y3="2.73813491"
                        yFract="0.33335388"
                        z3="4.41511106"
                        zFract="0.22075555"/>
                  <atom elementType="Ir"
                        id="a28"
                        x3="5.53449044"
                        xFract="0.50040293"
                        y3="1.36550096"
                        yFract="0.16624274"
                        z3="4.41530954"
                        zFract="0.22076548"/>
                  <atom elementType="Ir"
                        id="a29"
                        x3="7.91981889"
                        xFract="0.83501937"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.43689514"
                        zFract="0.22184476"/>
                  <atom elementType="Ir"
                        id="a30"
                        x3="7.90557593"
                        xFract="0.6670583"
                        y3="2.73456082"
                        yFract="0.33291875"
                        z3="4.41301093"
                        zFract="0.22065055"/>
                  <atom elementType="Ir"
                        id="a31"
                        x3="3.16327942"
                        xFract="-0.00002295"
                        y3="5.47933766"
                        yFract="0.66708125"
                        z3="4.41301093"
                        zFract="0.22065055"/>
                  <atom elementType="Ir"
                        id="a32"
                        x3="5.53500544"
                        xFract="0.33337585"
                        y3="4.11027988"
                        yFract="0.50040549"
                        z3="4.41524739"
                        zFract="0.22076237"/>
                  <atom elementType="Ir"
                        id="a33"
                        x3="5.52480369"
                        xFract="0.16503027"
                        y3="6.85815696"
                        yFract="0.83494542"
                        z3="4.43573635"
                        zFract="0.22178682"/>
                  <atom elementType="Ir"
                        id="a34"
                        x3="7.90005274"
                        xFract="0.49961228"
                        y3="5.47576357"
                        yFract="0.66664612"
                        z3="4.41511106"
                        zFract="0.22075555"/>
                  <atom elementType="Ir"
                        id="a35"
                        x3="10.27730194"
                        xFract="0.83378134"
                        y3="4.10361861"
                        yFract="0.49959451"
                        z3="4.41524739"
                        zFract="0.22076237"/>
                  <atom elementType="Ir"
                        id="a36"
                        x3="10.27678694"
                        xFract="0.66664566"
                        y3="6.84839753"
                        yFract="0.83375726"
                        z3="4.41530954"
                        zFract="0.22076548"/>
                  <atom elementType="Ir"
                        id="a37"
                        x3="0.00650227"
                        xFract="0.00068556"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.73289126"
                        zFract="0.33664456"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="2.3897282"
                        xFract="0.168397"
                        y3="1.37273893"
                        yFract="0.16712392"
                        z3="6.60725596"
                        zFract="0.3303628"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="4.74305185"
                        xFract="0.33342041"
                        y3="2.73784397"
                        yFract="0.33331846"
                        z3="6.61374475"
                        zFract="0.33068724"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="4.7427876"
                        xFract="0.50005178"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.61413477"
                        zFract="0.33070674"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="7.1034903"
                        xFract="0.66477898"
                        y3="1.38275205"
                        yFract="0.16834297"
                        z3="6.60830716"
                        zFract="0.33041536"/>
                  <atom elementType="Ir"
                        id="a42"
                        x3="9.47755774"
                        xFract="0.83159871"
                        y3="2.75427681"
                        yFract="0.33531907"
                        z3="6.6075777"
                        zFract="0.33037889"/>
                  <atom elementType="Ir"
                        id="a43"
                        x3="2.37210425"
                        xFract="0.00008871"
                        y3="4.10714781"
                        yFract="0.50002417"
                        z3="6.61376224"
                        zFract="0.33068811"/>
                  <atom elementType="Ir"
                        id="a44"
                        x3="4.73526124"
                        xFract="0.16691778"
                        y3="5.45962167"
                        yFract="0.66468093"
                        z3="6.6075777"
                        zFract="0.33037889"/>
                  <atom elementType="Ir"
                        id="a45"
                        x3="7.13202471"
                        xFract="0.33552092"
                        y3="6.84115955"
                        yFract="0.83287608"
                        z3="6.60725596"
                        zFract="0.3303628"/>
                  <atom elementType="Ir"
                        id="a46"
                        x3="7.11440075"
                        xFract="0.50011288"
                        y3="4.10675068"
                        yFract="0.49997583"
                        z3="6.61376224"
                        zFract="0.33068811"/>
                  <atom elementType="Ir"
                        id="a47"
                        x3="9.48534835"
                        xFract="0.66673887"
                        y3="5.47605451"
                        yFract="0.66668154"
                        z3="6.61374475"
                        zFract="0.33068724"/>
                  <atom elementType="Ir"
                        id="a48"
                        x3="11.8457868"
                        xFract="0.83312194"
                        y3="6.83114644"
                        yFract="0.83165703"
                        z3="6.60830716"
                        zFract="0.33041536"/>
                  <atom elementType="C"
                        id="a49"
                        x3="0.0398718"
                        xFract="0.00420385"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.8485874"
                        zFract="0.44242937"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.07956473"
                        xFract="0.11382299"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="9.20459039"
                        zFract="0.46022952"/>
                  <atom elementType="H"
                        id="a51"
                        x3="9.00970821"
                        xFract="0.89518267"
                        y3="0.89939325"
                        yFract="0.10949651"
                        z3="9.21306489"
                        zFract="0.46065324"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.26741171"
                        xFract="0.00467918"
                        y3="7.31450524"
                        yFract="0.89050349"
                        z3="9.21306489"
                        zFract="0.46065324"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
               </bondArray>
               <formula concise="CH3Ir48">
                  <atomArray count="1 3 48" elementType="C H Ir"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9238.426699999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
