<?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">5.4.4</scalar>
</parameter>
<parameter dictRef="cc:subversion">
<scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only</scalar>
</parameter>
<parameter dictRef="v:platform">
<scalar dataType="xsd:string">LinuxIFC</scalar>
</parameter>
<parameter dictRef="cc:rundate">
<scalar dataType="xsd:date">2019-10-27T08:13:22.000Z</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<molecule id="initial">
<crystal>
<scalar id="sc1" title="a" units="nonsi:angstrom">24.251023929</scalar>
<scalar id="sc2" title="b" units="nonsi:angstrom">24.214315775</scalar>
<scalar id="sc3" title="c" units="nonsi:angstrom">22.74291809</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">90.0</scalar>
</crystal>
<atomArray>
<atom elementType="C" id="a1" x3="14.58461963" xFract="0.60140222" y3="9.69270657" yFract="0.40028827" z3="9.88835174" zFract="0.43478817"/>
<atom elementType="C" id="a2" x3="9.25766857" xFract="0.38174341" y3="10.98300537" yFract="0.45357488" z3="9.63613732" zFract="0.42369837"/>
<atom elementType="C" id="a3" x3="9.71525653" xFract="0.40061222" y3="9.66164542" yFract="0.39900551" z3="9.63304315" zFract="0.42356232"/>
<atom elementType="C" id="a4" x3="12.02983076" xFract="0.49605455" y3="12.21231073" yFract="0.50434259" z3="14.65843477" zFract="0.64452744"/>
<atom elementType="C" id="a5" x3="11.04647187" xFract="0.45550538" y3="9.23160304" yFract="0.38124567" z3="9.69544426" zFract="0.42630608"/>
<atom elementType="C" id="a6" x3="11.4799725" xFract="0.47338094" y3="7.85397773" yFract="0.32435266" z3="9.72381059" zFract="0.42755334"/>
<atom elementType="C" id="a7" x3="12.84586365" xFract="0.52970397" y3="7.8619193" yFract="0.32468063" z3="9.81029622" zFract="0.43135609"/>
<atom elementType="C" id="a8" x3="13.26174931" xFract="0.54685317" y3="9.24362448" yFract="0.38174213" z3="9.83074665" zFract="0.43225529"/>
<atom elementType="C" id="a9" x3="12.88074463" xFract="0.5311423" y3="13.05643413" yFract="0.5392031" z3="13.9429826" zFract="0.6130692"/>
<atom elementType="C" id="a10" x3="12.88344716" xFract="0.53125374" y3="12.99750762" yFract="0.53676956" z3="12.55279853" zFract="0.55194318"/>
<atom elementType="C" id="a11" x3="15.01759935" xFract="0.6192563" y3="11.02091748" yFract="0.45514057" z3="9.85499902" zFract="0.43332166"/>
<atom elementType="C" id="a12" x3="16.39805372" xFract="0.67617985" y3="11.4558681" yFract="0.47310311" z3="9.86047733" zFract="0.43356254"/>
<atom elementType="C" id="a13" x3="16.38799682" xFract="0.67576515" y3="12.81948906" yFract="0.52941777" z3="9.78272043" zFract="0.43014359"/>
<atom elementType="C" id="a14" x3="15.00079363" xFract="0.61856331" y3="13.23283639" yFract="0.54648814" z3="9.73538469" zFract="0.42806225"/>
<atom elementType="C" id="a15" x3="14.54847008" xFract="0.59991158" y3="14.55372974" yFract="0.60103824" z3="9.65968853" zFract="0.42473391"/>
<atom elementType="C" id="a16" x3="13.2168044" xFract="0.54499985" y3="14.98537897" yFract="0.61886444" z3="9.64148987" zFract="0.42393372"/>
<atom elementType="C" id="a17" x3="12.78300573" xFract="0.527112" y3="16.36148096" yFract="0.67569454" z3="9.59780573" zFract="0.42201294"/>
<atom elementType="C" id="a18" x3="11.41391199" xFract="0.47065691" y3="16.35513536" yFract="0.67543248" z3="9.61889228" zFract="0.42294011"/>
<atom elementType="C" id="a19" x3="10.99683512" xFract="0.45345859" y3="14.97552689" yFract="0.61845757" z3="9.66809454" zFract="0.42510352"/>
<atom elementType="C" id="a20" x3="9.66916164" xFract="0.39871148" y3="14.53156734" yFract="0.60012298" z3="9.69245766" zFract="0.42617476"/>
<atom elementType="C" id="a21" x3="9.23213127" xFract="0.38069037" y3="13.20530423" yFract="0.54535112" z3="9.68993251" zFract="0.42606373"/>
<atom elementType="C" id="a22" x3="7.85703977" xFract="0.32398796" y3="12.76377725" yFract="0.52711699" z3="9.67899021" zFract="0.4255826"/>
<atom elementType="C" id="a23" x3="7.87262566" xFract="0.32463065" y3="11.39681277" yFract="0.47066425" z3="9.64193449" zFract="0.42395327"/>
<atom elementType="C" id="a24" x3="11.20739221" xFract="0.46214099" y3="11.33721941" yFract="0.46820317" z3="13.94690757" zFract="0.61324178"/>
<atom elementType="C" id="a25" x3="11.26041052" xFract="0.46432722" y3="11.33524521" yFract="0.46812164" z3="12.55625227" zFract="0.55209504"/>
<atom elementType="H" id="a26" x3="8.95673325" xFract="0.36933423" y3="8.88552211" yFract="0.36695326" z3="9.60173116" zFract="0.42218554"/>
<atom elementType="H" id="a27" x3="7.02982958" xFract="0.28987764" y3="10.71798308" yFract="0.44263002" z3="9.62272355" zFract="0.42310857"/>
<atom elementType="H" id="a28" x3="13.53986951" xFract="0.55832156" y3="13.75527769" yFract="0.56806386" z3="14.44568296" zFract="0.6351728"/>
<atom elementType="H" id="a29" x3="12.00833223" xFract="0.49516805" y3="12.23574196" yFract="0.50531025" z3="15.74291809" zFract="0.69221188"/>
<atom elementType="H" id="a30" x3="10.81632893" xFract="0.44601535" y3="7.00000008" yFract="0.28908519" z3="9.68189494" zFract="0.42571032"/>
<atom elementType="H" id="a31" x3="10.52789113" xFract="0.43412151" y3="10.66045156" yFract="0.44025409" z3="14.4526639" zFract="0.63547975"/>
<atom elementType="H" id="a32" x3="10.63593574" xFract="0.43857677" y3="10.6692353" yFract="0.44061684" z3="11.9733481" zFract="0.5264649"/>
<atom elementType="H" id="a33" x3="13.53203279" xFract="0.55799841" y3="13.63660429" yFract="0.5631629" z3="11.96623934" zFract="0.52615233"/>
<atom elementType="H" id="a34" x3="13.52009959" xFract="0.55750634" y3="7.01633917" yFract="0.28975996" z3="9.85122142" zFract="0.43315556"/>
<atom elementType="H" id="a35" x3="10.46244343" xFract="0.43142275" y3="12.55835195" yFract="0.51863336" z3="7.62958288" zFract="0.33547071"/>
<atom elementType="H" id="a36" x3="17.25102383" xFract="0.71135239" y3="10.79171204" yFract="0.44567487" z3="9.91104326" zFract="0.43578591"/>
<atom elementType="H" id="a37" x3="17.2313953" xFract="0.710543" y3="13.49739329" yFract="0.55741378" z3="9.75796181" zFract="0.42905496"/>
<atom elementType="H" id="a38" x3="15.30890435" xFract="0.63126837" y3="15.32790282" yFract="0.63300995" z3="9.62744316" zFract="0.42331609"/>
<atom elementType="H" id="a39" x3="13.44820573" xFract="0.55454177" y3="17.2143157" yFract="0.71091481" z3="9.55723054" zFract="0.42022886"/>
<atom elementType="H" id="a40" x3="10.73914762" xFract="0.44283275" y3="17.20101308" yFract="0.71036544" z3="9.59851713" zFract="0.42204422"/>
<atom elementType="H" id="a41" x3="8.90085234" xFract="0.36702996" y3="15.29851899" yFract="0.63179646" z3="9.69525617" zFract="0.42629781"/>
<atom elementType="H" id="a42" x3="7.0000001" xFract="0.28864761" y3="13.42436751" yFract="0.55439797" z3="9.69325957" zFract="0.42621002"/>
<atom elementType="H" id="a43" x3="15.3552563" xFract="0.63317971" y3="8.92979799" yFract="0.36878176" z3="9.94039481" zFract="0.43707649"/>
<atom elementType="N" id="a44" x3="12.08607616" xFract="0.49837385" y3="12.1512662" yFract="0.50182158" z3="11.86167741" zFract="0.52155477"/>
<atom elementType="N" id="a45" x3="10.06526138" xFract="0.4150448" y3="12.10105055" yFract="0.49974778" z3="9.65858322" zFract="0.42468531"/>
<atom elementType="N" id="a46" x3="12.14875536" xFract="0.50095845" y3="10.05441639" yFract="0.41522612" z3="9.76010419" zFract="0.42914916"/>
<atom elementType="N" id="a47" x3="14.19309242" xFract="0.58525745" y3="12.12099467" yFract="0.50057143" z3="9.78483439" zFract="0.43023654"/>
<atom elementType="N" id="a48" x3="12.11221464" xFract="0.49945168" y3="14.16329448" yFract="0.58491409" z3="9.68003275" zFract="0.42562844"/>
<atom elementType="O" id="a49" x3="11.21051889" xFract="0.46226992" y3="12.63699399" yFract="0.52188111" z3="7.0000" zFract="0.30778812"/>
<atom elementType="O" id="a50" x3="12.31243886" xFract="0.507708" y3="12.05773865" yFract="0.49795909" z3="7.78710306" zFract="0.34239683"/>
<atom elementType="Ru" id="a51" x3="12.13047663" xFract="0.50020472" y3="12.11107891" yFract="0.50016193" z3="9.72002913" zFract="0.42738707"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a8" order="S"/>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a43" order="S"/>
<bond atomRefs2="a2 a23" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a2 a45" order="S"/>
<bond atomRefs2="a3 a5" order="S"/>
<bond atomRefs2="a3 a26" order="S"/>
<bond atomRefs2="a4 a9" order="S"/>
<bond atomRefs2="a4 a24" order="S"/>
<bond atomRefs2="a4 a29" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a5 a46" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a6 a30" order="S"/>
<bond atomRefs2="a7 a8" order="S"/>
<bond atomRefs2="a7 a34" order="S"/>
<bond atomRefs2="a8 a46" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a28" order="S"/>
<bond atomRefs2="a10 a44" order="S"/>
<bond atomRefs2="a10 a33" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a47" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a36" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a37" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a47" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a15 a38" order="S"/>
<bond atomRefs2="a16 a17" order="S"/>
<bond atomRefs2="a16 a48" order="S"/>
<bond atomRefs2="a17 a18" order="S"/>
<bond atomRefs2="a17 a39" order="S"/>
<bond atomRefs2="a18 a19" order="S"/>
<bond atomRefs2="a18 a40" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a19 a48" order="S"/>
<bond atomRefs2="a20 a21" order="S"/>
<bond atomRefs2="a20 a41" order="S"/>
<bond atomRefs2="a21 a22" order="S"/>
<bond atomRefs2="a21 a45" order="S"/>
<bond atomRefs2="a22 a23" order="S"/>
<bond atomRefs2="a22 a42" order="S"/>
<bond atomRefs2="a23 a27" order="S"/>
<bond atomRefs2="a24 a25" order="S"/>
<bond atomRefs2="a24 a31" order="S"/>
<bond atomRefs2="a25 a44" order="S"/>
<bond atomRefs2="a25 a32" order="S"/>
<bond atomRefs2="a35 a49" order="S"/>
<bond atomRefs2="a44 a51" order="S"/>
<bond atomRefs2="a45 a51" order="S"/>
<bond atomRefs2="a46 a51" order="S"/>
<bond atomRefs2="a47 a51" order="S"/>
<bond atomRefs2="a48 a51" order="S"/>
<bond atomRefs2="a49 a50" order="S"/>
<bond atomRefs2="a50 a51" order="S"/>
</bondArray>
<formula concise="C25H18N5O2Ru">
<atomArray count="25 18 5 2 1" elementType="C H N O Ru"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">503.3697999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1S/C20H12N4.C5H5N.H2O2.Ru/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-2-4-6-5-3-1;1-2;/h1-12H;1-5H;1-2H;/q-4;-1;;+6/p-1">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:6,7,23,22,12,13,18,17,3,1,20,15,5,8,2,11,21,14,19,16,46,45,47,48;4,9,24,10,25,44;49,50;51/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24);(2,3)(4,5);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21-1,22-1,23-1,24-1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:51C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHNNNNNOORu/rB:;s2;;s3;s5;s6;s1s7;s4;s9;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s2s22;s4;s24;s3;s23;s9;s4;s6;s24;s25;s10;s7;;s12;s13;s15;s17;s18;s20;s22;s1;s10s25;s2s21;s5s8;s11s14;s16s19;s35;s49;s44s45s46s47s48s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
</formula>
</molecule>
<parameterList>
<parameter dictRef="v:ispin">
<scalar dataType="xsd:integer">2</scalar>
</parameter>
<parameter dictRef="v:energyCutoff">
<scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
</parameter>
<parameter dictRef="v:ediff">
<scalar dataType="xsd:double">0.1E-05</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">0.1000</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">163.0000</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">0.05</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: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="5">PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Ru 06Sep2000</array>
<array dictRef="cc:atomType" size="5">C H N O Ru</array>
<array dataType="xsd:double" dictRef="cc:mass" size="5">12.011 1.000 14.001 16.000 101.070</array>
<array dataType="xsd:double" dictRef="cc:valence" size="5">4.000 1.000 5.000 6.000 8.000</array>
<array dataType="xsd:integer" dictRef="cc:atomcount" size="5">25 18 5 2 1</array>
</module>
<module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
<array dataType="xsd:double" dictRef="cc:lattice" size="3">24.251023929 0.000000000 0.000000000</array>
<array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 24.214315775 0.000000000</array>
<array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 22.742918090</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="1">1</array>
<array dataType="xsd:double" dictRef="cc:eigen" size="110">-27.0741 -24.5399 -24.2596 -24.0481 -24.0250 -23.8468 -21.1202 -20.7584 -20.3965 -19.7515 -19.7173 -19.6752 -19.2640 -19.1214 -19.0838 -19.0498 -18.4712 -17.8857 -16.3917 -16.3294 -16.3141 -16.2882 -14.8314 -14.3069 -14.2983 -14.2264 -14.2168 -13.8046 -13.6880 -13.4002 -12.9535 -12.9302 -12.8718 -12.6020 -12.5401 -12.2984 -12.2835 -12.1782 -11.2252 -11.0479 -10.9870 -10.8505 -10.8177 -10.4692 -10.4133 -10.3969 -10.3534 -10.3322 -10.2631 -10.0854 -9.8794 -9.8517 -9.7268 -9.6263 -9.5981 -9.4741 -9.3430 -9.2831 -9.2474 -9.1591 -9.1465 -8.9582 -8.7749 -8.5566 -8.0784 -8.0123 -7.5415 -7.4516 -7.2066 -7.0908 -7.0738 -7.0453 -6.7663 -6.5922 -6.3593 -6.1644 -5.6685 -5.1898 -5.0763 -4.9312 -4.7398 -4.4364 -2.9140 -2.8825 -2.5323 -1.9600 -1.6935 -1.3654 -1.0400 -0.6978 -0.6332 -0.5744 -0.5696 -0.3543 -0.3172 -0.1862 -0.1438 -0.0824 -0.0540 0.0167 0.1679 0.1720 0.1794 0.2446 0.2871 0.3023 0.3293 0.4719 0.4823 0.5005</array>
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</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:energies">
<module cmlx:templateRef="energies">
<scalar dataType="xsd:double" dictRef="cc:freeEnergy" units="nonsi:electronvolt">-366.13689264</scalar>
<scalar dataType="xsd:double" dictRef="v:noEntropyEnergy" units="nonsi:electronvolt">-366.13689264</scalar>
<scalar dataType="xsd:double" dictRef="cc:e0" units="nonsi:electronvolt">-366.13689264</scalar>
<scalar dataType="xsd:double" dictRef="cc:deltaEnergy" units="nonsi:electronvolt">0.4546686E-04</scalar>
<scalar dataType="xsd:double" dictRef="v:efermi" units="nonsi:electronvolt">-4.2754</scalar>
</module>
</property>
</propertyList>
<molecule id="final">
<crystal>
<scalar id="sc1" title="a" units="nonsi:angstrom">24.251023929</scalar>
<scalar id="sc2" title="b" units="nonsi:angstrom">24.214315775</scalar>
<scalar id="sc3" title="c" units="nonsi:angstrom">22.74291809</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">90.0</scalar>
</crystal>
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<atom elementType="C" id="a2" x3="9.2520" xFract="0.38150966" y3="10.97422" yFract="0.45321206" z3="9.63751" zFract="0.42375873"/>
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<atom elementType="C" id="a4" x3="12.03791" xFract="0.4963877" y3="12.20511" yFract="0.50404521" z3="14.67362" zFract="0.64519513"/>
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<atom elementType="C" id="a9" x3="12.88939" xFract="0.5314988" y3="13.04754" yFract="0.53883579" z3="13.95921" zFract="0.61378271"/>
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<atom elementType="C" id="a15" x3="14.53919" xFract="0.59952891" y3="14.55765" yFract="0.60120014" z3="9.63725" zFract="0.42374729"/>
<atom elementType="C" id="a16" x3="13.20912" xFract="0.54468298" y3="14.99276" yFract="0.61916926" z3="9.6306" zFract="0.4234549"/>
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<atom elementType="C" id="a19" x3="10.98955" xFract="0.45315819" y3="14.97331" yFract="0.61836602" z3="9.68526" zFract="0.42585828"/>
<atom elementType="C" id="a20" x3="9.66502" xFract="0.3985407" y3="14.52123" yFract="0.59969607" z3="9.71267" zFract="0.42706349"/>
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<atom elementType="C" id="a22" x3="7.85138" xFract="0.32375458" y3="12.75209" yFract="0.52663433" z3="9.69028" zFract="0.42607901"/>
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<atom elementType="C" id="a25" x3="11.26801" xFract="0.46464059" y3="11.34363" yFract="0.46846791" z3="12.56771" zFract="0.55259883"/>
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<atom elementType="N" id="a45" x3="10.05607" xFract="0.41466579" y3="12.09278" yFract="0.49940622" z3="9.66013" zFract="0.42475332"/>
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<atom elementType="N" id="a47" x3="14.19613" xFract="0.58538271" y3="12.12596" yFract="0.50077649" z3="9.76752" zFract="0.42947523"/>
<atom elementType="N" id="a48" x3="12.10702" xFract="0.49923748" y3="14.1720" yFract="0.58527361" z3="9.68671" zFract="0.42592204"/>
<atom elementType="O" id="a49" x3="11.26842" xFract="0.46465749" y3="12.60155" yFract="0.52041735" z3="6.92839" zFract="0.30463945"/>
<atom elementType="O" id="a50" x3="12.33133" xFract="0.50848698" y3="12.05311" yFract="0.49776794" z3="7.76289" zFract="0.34133219"/>
<atom elementType="Ru" id="a51" x3="12.13149" xFract="0.50024651" y3="12.11151" yFract="0.50017973" z3="9.69743" zFract="0.42639339"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a8" order="S"/>
<bond atomRefs2="a1 a11" order="S"/>
<bond atomRefs2="a1 a43" order="S"/>
<bond atomRefs2="a2 a23" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a2 a45" order="S"/>
<bond atomRefs2="a3 a5" order="S"/>
<bond atomRefs2="a3 a26" order="S"/>
<bond atomRefs2="a4 a9" order="S"/>
<bond atomRefs2="a4 a24" order="S"/>
<bond atomRefs2="a4 a29" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a5 a46" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a6 a30" order="S"/>
<bond atomRefs2="a7 a8" order="S"/>
<bond atomRefs2="a7 a34" order="S"/>
<bond atomRefs2="a8 a46" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a28" order="S"/>
<bond atomRefs2="a10 a44" order="S"/>
<bond atomRefs2="a10 a33" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a47" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a36" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a37" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a47" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a15 a38" order="S"/>
<bond atomRefs2="a16 a17" order="S"/>
<bond atomRefs2="a16 a48" order="S"/>
<bond atomRefs2="a17 a18" order="S"/>
<bond atomRefs2="a17 a39" order="S"/>
<bond atomRefs2="a18 a19" order="S"/>
<bond atomRefs2="a18 a40" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a19 a48" order="S"/>
<bond atomRefs2="a20 a21" order="S"/>
<bond atomRefs2="a20 a41" order="S"/>
<bond atomRefs2="a21 a22" order="S"/>
<bond atomRefs2="a21 a45" order="S"/>
<bond atomRefs2="a22 a23" order="S"/>
<bond atomRefs2="a22 a42" order="S"/>
<bond atomRefs2="a23 a27" order="S"/>
<bond atomRefs2="a24 a25" order="S"/>
<bond atomRefs2="a24 a31" order="S"/>
<bond atomRefs2="a25 a44" order="S"/>
<bond atomRefs2="a25 a32" order="S"/>
<bond atomRefs2="a35 a49" order="S"/>
<bond atomRefs2="a44 a51" order="S"/>
<bond atomRefs2="a45 a51" order="S"/>
<bond atomRefs2="a46 a51" order="S"/>
<bond atomRefs2="a47 a51" order="S"/>
<bond atomRefs2="a48 a51" order="S"/>
<bond atomRefs2="a49 a50" order="S"/>
<bond atomRefs2="a50 a51" order="S"/>
</bondArray>
<formula concise="C25H18N5O2Ru">
<atomArray count="25 18 5 2 1" elementType="C H N O Ru"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">503.3697999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1S/C20H12N4.C5H5N.H2O2.Ru/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-2-4-6-5-3-1;1-2;/h1-12H;1-5H;1-2H;/q-4;-1;;+6/p-1">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:6,7,23,22,12,13,18,17,3,1,20,15,5,8,2,11,21,14,19,16,46,45,47,48;4,9,24,10,25,44;49,50;51/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24);(2,3)(4,5);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21-1,22-1,23-1,24-1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:51C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHNNNNNOORu/rB:;s2;;s3;s5;s6;s1s7;s4;s9;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s2s22;s4;s24;s3;s23;s9;s4;s6;s24;s25;s10;s7;;s12;s13;s15;s17;s18;s20;s22;s1;s10s25;s2s21;s5s8;s11s14;s16s19;s35;s49;s44s45s46s47s48s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
</formula>
</molecule>
</module>
</module>
</module>
</module>
