<?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:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <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">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">14s9p5d1f 10s7p1d 7s4p1d 4s1p 7s4p1d 7s4p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">5s3p2d1f 4s3p1d 3s2p1d 2s1p 3s2p1d 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">0 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 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="37">Fe P P N N H H H C H C H H C C H C H H H H H C O O C C C H H H H H H H C H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="37">1 2 2 3 3 4 4 4 5 4 5 4 4 5 5 4 5 4 4 4 4 4 5 6 6 5 5 5 4 4 4 4 4 4 4 5 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="-0.689662"
                        y3="-0.062685"
                        z3="-0.198545"/>
                  <atom elementType="P"
                        id="a2"
                        x3="-0.649401"
                        y3="-1.761615"
                        z3="-1.691798"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-0.689292"
                        y3="1.896721"
                        z3="-1.299277"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.374536"
                        y3="-1.50136"
                        z3="1.07822"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.306629"
                        y3="1.034225"
                        z3="1.36141"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-0.056575"
                        y3="-1.786447"
                        z3="3.154318"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.294406"
                        y3="0.823997"
                        z3="3.477003"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.609465"
                        y3="-1.042783"
                        z3="2.690284"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.531619"
                        y3="-1.086338"
                        z3="2.44323"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.161944"
                        y3="0.221073"
                        z3="2.652132"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.058899"
                        y3="0.318835"
                        z3="2.558027"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.682077"
                        y3="-3.26914"
                        z3="1.392426"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.078434"
                        y3="2.933689"
                        z3="2.137461"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.251802"
                        y3="-2.572381"
                        z3="0.653668"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.174139"
                        y3="2.350406"
                        z3="1.23607"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.901097"
                        y3="-3.721704"
                        z3="-1.084194"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.433037"
                        y3="-2.806972"
                        z3="-0.720361"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.459887"
                        y3="-1.19146"
                        z3="-0.671613"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.263312"
                        y3="2.072304"
                        z3="-2.3471"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.822307"
                        y3="2.378338"
                        z3="-2.016363"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.060717"
                        y3="-1.630138"
                        z3="-2.978533"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.796105"
                        y3="-2.518277"
                        z3="-2.079274"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.408536"
                        y3="0.00684"
                        z3="0.011282"/>
                  <atom elementType="O"
                        id="a24"
                        x3="-3.546216"
                        y3="0.080594"
                        z3="0.144561"/>
                  <atom elementType="O"
                        id="a25"
                        x3="1.349575"
                        y3="-0.202845"
                        z3="-0.635354"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.466136"
                        y3="0.432322"
                        z3="-0.022717"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.405014"
                        y3="-0.613469"
                        z3="0.545674"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.119828"
                        y3="1.335008"
                        z3="-1.047505"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.065544"
                        y3="1.047529"
                        z3="0.797462"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.892889"
                        y3="-1.241473"
                        z3="1.290273"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.791786"
                        y3="-1.269847"
                        z3="-0.25146"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.263182"
                        y3="-0.131636"
                        z3="1.035288"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.40541"
                        y3="2.098802"
                        z3="-1.385426"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.992983"
                        y3="1.847759"
                        z3="-0.618695"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.445492"
                        y3="0.747619"
                        z3="-1.920564"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-0.330198"
                        y3="3.010483"
                        z3="0.030415"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.270013"
                        y3="4.095601"
                        z3="-0.049442"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <formula concise="C10H20FeN2O2P2">
                  <atomArray count="10 20 1 2 2 2" elementType="C H Fe N O P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.9117219999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H12N2P2.C3H8O.CO.Fe/c9-5-3-7-1-2-8-4-6-10;1-3(2)4;1-2;/h3-6H,1-2,9-10H2;3-4H,1-2H3;;/q-2;;;+2/rC10H20FeN2O2P2/c1-10(2)15-11(9-14)12(5-7-16-11)3-4-13(11)6-8-17-11/h5-8,10,15H,3-4,16-17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,14,15,17,36,4,5,2,3;27,28,26,25;23,24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10);(1,2);;/CRV:3.3,4.3,5.3,6.3,7-1,8-1;;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HC3HHHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-.6897,-.0627,-.1985;-.6494,-1.7616,-1.6918;-.6893,1.8967,-1.2993;-.3745,-1.5014,1.0782;-.3066,1.0342,1.3614;-.0566,-1.7864,3.1543;-.2944,.824,3.477;-1.6095,-1.0428,2.6903;-.5316,-1.0863,2.4432;1.1619,.2211,2.6521;.0589,.3188,2.558;.6821,-3.2691,1.3924;.0784,2.9337,2.1375;.2518,-2.5724,.6537;-.1741,2.3504,1.2361;.9011,-3.7217,-1.0842;.433,-2.807,-.7204;1.4599,-1.1915,-.6716;.2633,2.0723,-2.3471;-1.8223,2.3783,-2.0164;-.0607,-1.6301,-2.9785;-1.7961,-2.5183,-2.0793;-2.4085,.0068,.0113;-3.5462,.0806,.1446;1.3496,-.2028,-.6354;2.4661,.4323,-.0227;3.405,-.6135,.5457;3.1198,1.335,-1.0475;2.0655,1.0475,.7975;2.8929,-1.2415,1.2903;3.7918,-1.2698,-.2515;4.2632,-.1316,1.0353;2.4054,2.0988,-1.3854;3.993,1.8478,-.6187;3.4455,.7476,-1.9206;-.3302,3.0105,.0304;-.27,4.0956,-.0494;/R:/0/N:27,28,9,11,14,15,17,36,23,26,1,4,5,24,25,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,9.2,14.1,15.3,16.4,17.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1097</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">reaction-5-minim_RCT_pbe0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">166</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">363</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2208.6988143401 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.357e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.087 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.011 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1097</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">reaction-5-minim_RCT_pbe0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">166</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">363</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2201.2786860457 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.332e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.021 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.013 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.036 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="10">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 TightOPT Freq pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 600</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Fe"
                              id="a1"
                              x3="-0.688474"
                              y3="-0.070289"
                              z3="-0.205265"/>
                        <atom elementType="P"
                              id="a2"
                              x3="-0.668149"
                              y3="-1.767411"
                              z3="-1.702455"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.69609"
                              y3="1.886881"
                              z3="-1.309805"/>
                        <atom elementType="N"
                              id="a4"
                              x3="-0.36991"
                              y3="-1.508851"
                              z3="1.072996"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.297805"
                              y3="1.029024"
                              z3="1.350909"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.003867"
                              y3="-1.786864"
                              z3="3.141725"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.251484"
                              y3="0.823429"
                              z3="3.465444"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.56765"
                              y3="-1.047709"
                              z3="2.710558"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.495839"
                              y3="-1.088796"
                              z3="2.439949"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.195248"
                              y3="0.227121"
                              z3="2.618896"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.090308"
                              y3="0.318202"
                              z3="2.542189"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.644051"
                              y3="-3.301032"
                              z3="1.384503"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.089966"
                              y3="2.930399"
                              z3="2.119676"/>
                        <atom elementType="C"
                              id="a14"
                              x3="0.22444"
                              y3="-2.597013"
                              z3="0.646095"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-0.170115"
                              y3="2.345357"
                              z3="1.221915"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.760348"
                              y3="-3.812276"
                              z3="-1.081815"/>
                        <atom elementType="C"
                              id="a17"
                              x3="0.358926"
                              y3="-2.862162"
                              z3="-0.726523"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.477697"
                              y3="-1.186227"
                              z3="-0.670831"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.249401"
                              y3="2.063105"
                              z3="-2.363607"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.834866"
                              y3="2.364217"
                              z3="-2.021483"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-0.05486"
                              y3="-1.6484"
                              z3="-2.978733"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.835376"
                              y3="-2.475762"
                              z3="-2.120843"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-2.406816"
                              y3="-0.00078"
                              z3="0.009065"/>
                        <atom elementType="O"
                              id="a24"
                              x3="-3.543993"
                              y3="0.071804"
                              z3="0.14561"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.358072"
                              y3="-0.199266"
                              z3="-0.635825"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.467769"
                              y3="0.448425"
                              z3="-0.011751"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.411641"
                              y3="-0.586124"
                              z3="0.570153"/>
                        <atom elementType="C"
                              id="a28"
                              x3="3.133061"
                              y3="1.362879"
                              z3="-1.021398"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.054227"
                              y3="1.060258"
                              z3="0.804968"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.896779"
                              y3="-1.218893"
                              z3="1.308471"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.816707"
                              y3="-1.238157"
                              z3="-0.221155"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.25856"
                              y3="-0.095119"
                              z3="1.071379"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.419375"
                              y3="2.122256"
                              z3="-1.370342"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.992918"
                              y3="1.883528"
                              z3="-0.573387"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.483873"
                              y3="0.783607"
                              z3="-1.889808"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-0.33677"
                              y3="3.003533"
                              z3="0.016584"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.282789"
                              y3="4.088683"
                              z3="-0.065073"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a25" order="S"/>
                        <bond atomRefs2="a2 a21" order="S"/>
                        <bond atomRefs2="a2 a22" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a36" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a15 a36" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a34" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H20FeN2O2P2">
                        <atomArray count="10 20 1 2 2 2" elementType="C H Fe N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">297.9117219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H12N2P2.C3H8O.CO.Fe/c9-5-3-7-1-2-8-4-6-10;1-3(2)4;1-2;/h3-6H,1-2,9-10H2;3-4H,1-2H3;;/q-2;;;+2/rC10H20FeN2O2P2/c1-10(2)15-11(9-14)12(5-7-16-11)3-4-13(11)6-8-17-11/h5-8,10,15H,3-4,16-17H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,14,15,17,36,4,5,2,3;27,28,26,25;23,24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10);(1,2);;/CRV:3.3,4.3,5.3,6.3,7-1,8-1;;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HC3HHHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-.6885,-.0703,-.2053;-.6681,-1.7674,-1.7025;-.6961,1.8869,-1.3098;-.3699,-1.5089,1.073;-.2978,1.029,1.3509;-.0039,-1.7869,3.1417;-.2515,.8234,3.4654;-1.5676,-1.0477,2.7106;-.4958,-1.0888,2.4399;1.1952,.2271,2.6189;.0903,.3182,2.5422;.6441,-3.301,1.3845;.09,2.9304,2.1197;.2244,-2.597,.6461;-.1701,2.3454,1.2219;.7603,-3.8123,-1.0818;.3589,-2.8622,-.7265;1.4777,-1.1862,-.6708;.2494,2.0631,-2.3636;-1.8349,2.3642,-2.0215;-.0549,-1.6484,-2.9787;-1.8354,-2.4758,-2.1208;-2.4068,-.0008,.0091;-3.544,.0718,.1456;1.3581,-.1993,-.6358;2.4678,.4484,-.0118;3.4116,-.5861,.5702;3.1331,1.3629,-1.0214;2.0542,1.0603,.805;2.8968,-1.2189,1.3085;3.8167,-1.2382,-.2212;4.2586,-.0951,1.0714;2.4194,2.1223,-1.3703;3.9929,1.8835,-.5734;3.4839,.7836,-1.8898;-.3368,3.0035,.0166;-.2828,4.0887,-.0651;/R:/0/N:27,28,9,11,14,15,17,36,23,26,1,4,5,24,25,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,9.2,14.1,15.3,16.4,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Fe"
                              id="a1"
                              x3="-0.685147"
                              y3="-0.074763"
                              z3="-0.207885"/>
                        <atom elementType="P"
                              id="a2"
                              x3="-0.680034"
                              y3="-1.766773"
                              z3="-1.710902"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.700167"
                              y3="1.881522"
                              z3="-1.313762"/>
                        <atom elementType="N"
                              id="a4"
                              x3="-0.366716"
                              y3="-1.513891"
                              z3="1.069989"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.293595"
                              y3="1.025527"
                              z3="1.346965"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.039088"
                              y3="-1.789765"
                              z3="3.13118"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.233846"
                              y3="0.820663"
                              z3="3.46106"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.537121"
                              y3="-1.060953"
                              z3="2.729458"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.469801"
                              y3="-1.093878"
                              z3="2.43926"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.212602"
                              y3="0.236441"
                              z3="2.607001"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.106587"
                              y3="0.317398"
                              z3="2.536218"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.605256"
                              y3="-3.330718"
                              z3="1.372945"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.08636"
                              y3="2.929301"
                              z3="2.113687"/>
                        <atom elementType="C"
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                              x3="0.194693"
                              y3="-2.618291"
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                        <atom elementType="C"
                              id="a15"
                              x3="-0.173169"
                              y3="2.342628"
                              z3="1.216783"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.665268"
                              y3="-3.861072"
                              z3="-1.085153"/>
                        <atom elementType="C"
                              id="a17"
                              x3="0.307706"
                              y3="-2.892297"
                              z3="-0.733355"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.499272"
                              y3="-1.179276"
                              z3="-0.653504"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.241809"
                              y3="2.062433"
                              z3="-2.369895"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.843269"
                              y3="2.352641"
                              z3="-2.023241"/>
                        <atom elementType="H"
                              id="a21"
                              x3="-0.048812"
                              y3="-1.652651"
                              z3="-2.979418"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.862227"
                              y3="-2.43419"
                              z3="-2.156126"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-2.403424"
                              y3="-0.006746"
                              z3="0.006897"/>
                        <atom elementType="O"
                              id="a24"
                              x3="-3.54049"
                              y3="0.063119"
                              z3="0.1443"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.370964"
                              y3="-0.200573"
                              z3="-0.630158"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.476057"
                              y3="0.460527"
                              z3="-0.006951"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.420749"
                              y3="-0.562845"
                              z3="0.592706"/>
                        <atom elementType="C"
                              id="a28"
                              x3="3.144959"
                              y3="1.369028"
                              z3="-1.019678"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.055096"
                              y3="1.079531"
                              z3="0.799082"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.902684"
                              y3="-1.19138"
                              z3="1.332618"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.837542"
                              y3="-1.219462"
                              z3="-0.188902"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.260523"
                              y3="-0.063151"
                              z3="1.097188"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.430731"
                              y3="2.119872"
                              z3="-1.386302"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.993048"
                              y3="1.902361"
                              z3="-0.564595"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.515995"
                              y3="0.785484"
                              z3="-1.876886"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-0.347154"
                              y3="3.000076"
                              z3="0.012137"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.303503"
                              y3="4.085702"
                              z3="-0.069246"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a25" order="S"/>
                        <bond atomRefs2="a2 a21" order="S"/>
                        <bond atomRefs2="a2 a22" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a36" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a15 a36" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a34" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H20FeN2O2P2">
                        <atomArray count="10 20 1 2 2 2" elementType="C H Fe N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">297.9117219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H12N2P2.C3H8O.CO.Fe/c9-5-3-7-1-2-8-4-6-10;1-3(2)4;1-2;/h3-6H,1-2,9-10H2;3-4H,1-2H3;;/q-2;;;+2/rC10H20FeN2O2P2/c1-10(2)15-11(9-14)12(5-7-16-11)3-4-13(11)6-8-17-11/h5-8,10,15H,3-4,16-17H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,14,15,17,36,4,5,2,3;27,28,26,25;23,24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10);(1,2);;/CRV:3.3,4.3,5.3,6.3,7-1,8-1;;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HC3HHHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-.6851,-.0748,-.2079;-.68,-1.7668,-1.7109;-.7002,1.8815,-1.3138;-.3667,-1.5139,1.07;-.2936,1.0255,1.347;.0391,-1.7898,3.1312;-.2338,.8207,3.4611;-1.5371,-1.061,2.7295;-.4698,-1.0939,2.4393;1.2126,.2364,2.607;.1066,.3174,2.5362;.6053,-3.3307,1.3729;.0864,2.9293,2.1137;.1947,-2.6183,.6375;-.1732,2.3426,1.2168;.6653,-3.8611,-1.0852;.3077,-2.8923,-.7334;1.4993,-1.1793,-.6535;.2418,2.0624,-2.3699;-1.8433,2.3526,-2.0232;-.0488,-1.6527,-2.9794;-1.8622,-2.4342,-2.1561;-2.4034,-.0067,.0069;-3.5405,.0631,.1443;1.371,-.2006,-.6302;2.4761,.4605,-.007;3.4207,-.5628,.5927;3.145,1.369,-1.0197;2.0551,1.0795,.7991;2.9027,-1.1914,1.3326;3.8375,-1.2195,-.1889;4.2605,-.0632,1.0972;2.4307,2.1199,-1.3863;3.993,1.9024,-.5646;3.516,.7855,-1.8769;-.3472,3.0001,.0121;-.3035,4.0857,-.0692;/R:/0/N:27,28,9,11,14,15,17,36,23,26,1,4,5,24,25,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,9.2,14.1,15.3,16.4,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Fe"
                              id="a1"
                              x3="-0.680238"
                              y3="-0.077036"
                              z3="-0.210152"/>
                        <atom elementType="P"
                              id="a2"
                              x3="-0.686214"
                              y3="-1.766872"
                              z3="-1.714284"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.713865"
                              y3="1.874802"
                              z3="-1.32328"/>
                        <atom elementType="N"
                              id="a4"
                              x3="-0.35571"
                              y3="-1.509754"
                              z3="1.071698"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.292768"
                              y3="1.031187"
                              z3="1.33925"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.088404"
                              y3="-1.776333"
                              z3="3.125406"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.22732"
                              y3="0.83347"
                              z3="3.453533"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.504292"
                              y3="-1.069327"
                              z3="2.751783"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.441584"
                              y3="-1.08804"
                              z3="2.441772"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.225116"
                              y3="0.266488"
                              z3="2.600293"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.118091"
                              y3="0.330904"
                              z3="2.530209"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.570532"
                              y3="-3.351428"
                              z3="1.370338"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.067681"
                              y3="2.941533"
                              z3="2.099164"/>
                        <atom elementType="C"
                              id="a14"
                              x3="0.169432"
                              y3="-2.63226"
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                        <atom elementType="C"
                              id="a15"
                              x3="-0.186769"
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                        <atom elementType="H"
                              id="a16"
                              x3="0.586563"
                              y3="-3.898535"
                              z3="-1.079868"/>
                        <atom elementType="C"
                              id="a17"
                              x3="0.263249"
                              y3="-2.916232"
                              z3="-0.7322"/>
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                              x3="1.52285"
                              y3="-1.166338"
                              z3="-0.668667"/>
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                              x3="0.221901"
                              y3="2.063478"
                              z3="-2.383842"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.864946"
                              y3="2.330657"
                              z3="-2.029992"/>
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                              id="a21"
                              x3="-0.037563"
                              y3="-1.656545"
                              z3="-2.975157"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.880898"
                              y3="-2.393804"
                              z3="-2.186106"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-2.398303"
                              y3="-0.0165"
                              z3="0.006422"/>
                        <atom elementType="O"
                              id="a24"
                              x3="-3.535506"
                              y3="0.045794"
                              z3="0.145862"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.386896"
                              y3="-0.195994"
                              z3="-0.628689"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.490799"
                              y3="0.458351"
                              z3="0.005287"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.433487"
                              y3="-0.574054"
                              z3="0.591091"/>
                        <atom elementType="C"
                              id="a28"
                              x3="3.158928"
                              y3="1.38206"
                              z3="-0.992979"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.066663"
                              y3="1.065937"
                              z3="0.817908"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.911733"
                              y3="-1.216161"
                              z3="1.316804"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.856552"
                              y3="-1.21531"
                              z3="-0.200012"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.269886"
                              y3="-0.083384"
                              z3="1.10963"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.443312"
                              y3="2.132925"
                              z3="-1.356768"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.997535"
                              y3="1.916734"
                              z3="-0.522096"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.545611"
                              y3="0.814045"
                              z3="-1.853702"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-0.370002"
                              y3="3.001049"
                              z3="-0.001784"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.34073"
                              y3="4.086932"
                              z3="-0.086449"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a25" order="S"/>
                        <bond atomRefs2="a2 a22" order="S"/>
                        <bond atomRefs2="a2 a21" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a36" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a15 a36" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a34" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H20FeN2O2P2">
                        <atomArray count="10 20 1 2 2 2" elementType="C H Fe N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">297.9117219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H12N2P2.C3H8O.CO.Fe/c9-5-3-7-1-2-8-4-6-10;1-3(2)4;1-2;/h3-6H,1-2,9-10H2;3-4H,1-2H3;;/q-2;;;+2/rC10H20FeN2O2P2/c1-10(2)15-11(9-14)12(5-7-16-11)3-4-13(11)6-8-17-11/h5-8,10,15H,3-4,16-17H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,14,15,17,36,4,5,2,3;27,28,26,25;23,24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10);(1,2);;/CRV:3.3,4.3,5.3,6.3,7-1,8-1;;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HC3HHHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-.6802,-.077,-.2102;-.6862,-1.7669,-1.7143;-.7139,1.8748,-1.3233;-.3557,-1.5098,1.0717;-.2928,1.0312,1.3393;.0884,-1.7763,3.1254;-.2273,.8335,3.4535;-1.5043,-1.0693,2.7518;-.4416,-1.088,2.4418;1.2251,.2665,2.6003;.1181,.3309,2.5302;.5705,-3.3514,1.3703;.0677,2.9415,2.0992;.1694,-2.6323,.6361;-.1868,2.3491,1.2044;.5866,-3.8985,-1.0799;.2632,-2.9162,-.7322;1.5229,-1.1663,-.6687;.2219,2.0635,-2.3838;-1.8649,2.3307,-2.03;-.0376,-1.6565,-2.9752;-1.8809,-2.3938,-2.1861;-2.3983,-.0165,.0064;-3.5355,.0458,.1459;1.3869,-.196,-.6287;2.4908,.4584,.0053;3.4335,-.5741,.5911;3.1589,1.3821,-.993;2.0667,1.0659,.8179;2.9117,-1.2162,1.3168;3.8566,-1.2153,-.2;4.2699,-.0834,1.1096;2.4433,2.1329,-1.3568;3.9975,1.9167,-.5221;3.5456,.814,-1.8537;-.37,3.001,-.0018;-.3407,4.0869,-.0864;/R:/0/N:27,28,9,11,14,15,17,36,23,26,1,4,5,24,25,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,9.2,14.1,15.3,16.4,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Fe"
                              id="a1"
                              x3="-0.670534"
                              y3="-0.081044"
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                        <atom elementType="P"
                              id="a2"
                              x3="-0.689409"
                              y3="-1.756288"
                              z3="-1.723875"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.703747"
                              y3="1.875869"
                              z3="-1.309955"/>
                        <atom elementType="N"
                              id="a4"
                              x3="-0.355694"
                              y3="-1.518653"
                              z3="1.069296"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.28946"
                              y3="1.019505"
                              z3="1.349389"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.096174"
                              y3="-1.797589"
                              z3="3.118872"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.246945"
                              y3="0.810287"
                              z3="3.462989"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.503089"
                              y3="-1.099289"
                              z3="2.75861"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.441603"
                              y3="-1.108076"
                              z3="2.442555"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.217464"
                              y3="0.255459"
                              z3="2.624513"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.111071"
                              y3="0.313551"
                              z3="2.541311"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.513272"
                              y3="-3.389939"
                              z3="1.355345"/>
                        <atom elementType="H"
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                              x3="0.060633"
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                        <atom elementType="C"
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                        <atom elementType="H"
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                              x3="0.515362"
                              y3="-3.92511"
                              z3="-1.095392"/>
                        <atom elementType="C"
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                              y3="-2.93651"
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                              y3="-1.175051"
                              z3="-0.608096"/>
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                              id="a22"
                              x3="-1.894364"
                              y3="-2.338138"
                              z3="-2.227102"/>
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                              x3="-2.388841"
                              y3="-0.020996"
                              z3="0.005021"/>
                        <atom elementType="O"
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                              z3="0.141896"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.407039"
                              y3="-0.208622"
                              z3="-0.61367"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.505597"
                              y3="0.483082"
                              z3="-0.011383"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.450232"
                              y3="-0.513898"
                              z3="0.628654"/>
                        <atom elementType="C"
                              id="a28"
                              x3="3.168146"
                              y3="1.358401"
                              z3="-1.054706"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.073768"
                              y3="1.129414"
                              z3="0.766648"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.926829"
                              y3="-1.123194"
                              z3="1.381009"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.882612"
                              y3="-1.189269"
                              z3="-0.128309"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.280733"
                              y3="0.005319"
                              z3="1.128585"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.44561"
                              y3="2.078564"
                              z3="-1.464189"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.994493"
                              y3="1.930186"
                              z3="-0.605752"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.572087"
                              y3="0.751547"
                              z3="-1.880207"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-0.366386"
                              y3="2.996155"
                              z3="0.018434"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.340874"
                              y3="4.082596"
                              z3="-0.060421"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a25" order="S"/>
                        <bond atomRefs2="a2 a22" order="S"/>
                        <bond atomRefs2="a2 a21" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a36" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a15 a36" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a34" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H20FeN2O2P2">
                        <atomArray count="10 20 1 2 2 2" elementType="C H Fe N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">297.9117219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H12N2P2.C3H8O.CO.Fe/c9-5-3-7-1-2-8-4-6-10;1-3(2)4;1-2;/h3-6H,1-2,9-10H2;3-4H,1-2H3;;/q-2;;;+2/rC10H20FeN2O2P2/c1-10(2)15-11(9-14)12(5-7-16-11)3-4-13(11)6-8-17-11/h5-8,10,15H,3-4,16-17H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,14,15,17,36,4,5,2,3;27,28,26,25;23,24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10);(1,2);;/CRV:3.3,4.3,5.3,6.3,7-1,8-1;;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HC3HHHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-.6705,-.081,-.2059;-.6894,-1.7563,-1.7239;-.7037,1.8759,-1.31;-.3557,-1.5187,1.0693;-.2895,1.0195,1.3494;.0962,-1.7976,3.1189;-.2469,.8103,3.463;-1.5031,-1.0993,2.7586;-.4416,-1.1081,2.4426;1.2175,.2555,2.6245;.1111,.3136,2.5413;.5133,-3.3899,1.3553;.0606,2.9271,2.1213;.132,-2.6557,.6255;-.1862,2.3384,1.2219;.5154,-3.9251,-1.0954;.2169,-2.9365,-.7433;1.5556,-1.1751,-.6081;.2331,2.0758,-2.3679;-1.8558,2.33,-2.0161;-.0207,-1.6405,-2.9746;-1.8944,-2.3381,-2.2271;-2.3888,-.021,.005;-3.5266,.0382,.1419;1.407,-.2086,-.6137;2.5056,.4831,-.0114;3.4502,-.5139,.6287;3.1681,1.3584,-1.0547;2.0738,1.1294,.7666;2.9268,-1.1232,1.381;3.8826,-1.1893,-.1283;4.2807,.0053,1.1286;2.4456,2.0786,-1.4642;3.9945,1.9302,-.6058;3.5721,.7515,-1.8802;-.3664,2.9962,.0184;-.3409,4.0826,-.0604;/R:/0/N:27,28,9,11,14,15,17,36,23,26,1,4,5,24,25,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,9.2,14.1,15.3,16.4,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Fe"
                              id="a1"
                              x3="-0.667925"
                              y3="-0.079729"
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                        <atom elementType="P"
                              id="a2"
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                              y3="-1.755501"
                              z3="-1.721986"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.71573"
                              y3="1.873823"
                              z3="-1.315793"/>
                        <atom elementType="N"
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                              x3="-0.344508"
                              y3="-1.510622"
                              z3="1.07103"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.288864"
                              y3="1.026633"
                              z3="1.344348"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.111702"
                              y3="-1.783674"
                              z3="3.1200"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.24747"
                              y3="0.823031"
                              z3="3.458191"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.492839"
                              y3="-1.09638"
                              z3="2.762924"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.432319"
                              y3="-1.09912"
                              z3="2.443536"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.220726"
                              y3="0.273667"
                              z3="2.622714"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.114097"
                              y3="0.325621"
                              z3="2.538201"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.508395"
                              y3="-3.388712"
                              z3="1.359131"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.050625"
                              y3="2.938057"
                              z3="2.111435"/>
                        <atom elementType="C"
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                              x3="0.131246"
                              y3="-2.653152"
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                        <atom elementType="C"
                              id="a15"
                              x3="-0.194375"
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                        <atom elementType="H"
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                              id="a17"
                              x3="0.209937"
                              y3="-2.93902"
                              z3="-0.739679"/>
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                              y3="-1.17202"
                              z3="-0.634703"/>
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                              x3="0.215876"
                              y3="2.079431"
                              z3="-2.377424"/>
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                              id="a20"
                              x3="-1.873373"
                              y3="2.317473"
                              z3="-2.019267"/>
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                              id="a21"
                              x3="-0.016164"
                              y3="-1.637759"
                              z3="-2.970962"/>
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                              id="a22"
                              x3="-1.894176"
                              y3="-2.330907"
                              z3="-2.229125"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-2.385524"
                              y3="-0.027147"
                              z3="0.008616"/>
                        <atom elementType="O"
                              id="a24"
                              x3="-3.523278"
                              y3="0.025617"
                              z3="0.148745"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.410731"
                              y3="-0.204884"
                              z3="-0.620304"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.510348"
                              y3="0.473326"
                              z3="-0.005108"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.451215"
                              y3="-0.537651"
                              z3="0.617888"/>
                        <atom elementType="C"
                              id="a28"
                              x3="3.175638"
                              y3="1.365697"
                              z3="-1.032099"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.078115"
                              y3="1.106231"
                              z3="0.784392"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.923908"
                              y3="-1.160205"
                              z3="1.356525"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.884141"
                              y3="-1.198857"
                              z3="-0.151231"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.281621"
                              y3="-0.030527"
                              z3="1.130315"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.453437"
                              y3="2.091609"
                              z3="-1.431454"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.000699"
                              y3="1.930614"
                              z3="-0.572053"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.581417"
                              y3="0.77262"
                              z3="-1.866634"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-0.380709"
                              y3="2.999498"
                              z3="0.008962"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.359966"
                              y3="4.085814"
                              z3="-0.07291"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a25" order="S"/>
                        <bond atomRefs2="a2 a22" order="S"/>
                        <bond atomRefs2="a2 a21" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a36" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a15 a36" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a34" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H20FeN2O2P2">
                        <atomArray count="10 20 1 2 2 2" elementType="C H Fe N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">297.9117219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H12N2P2.C3H8O.CO.Fe/c9-5-3-7-1-2-8-4-6-10;1-3(2)4;1-2;/h3-6H,1-2,9-10H2;3-4H,1-2H3;;/q-2;;;+2/rC10H20FeN2O2P2/c1-10(2)15-11(9-14)12(5-7-16-11)3-4-13(11)6-8-17-11/h5-8,10,15H,3-4,16-17H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,14,15,17,36,4,5,2,3;27,28,26,25;23,24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10);(1,2);;/CRV:3.3,4.3,5.3,6.3,7-1,8-1;;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HC3HHHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-.6679,-.0797,-.2065;-.688,-1.7555,-1.722;-.7157,1.8738,-1.3158;-.3445,-1.5106,1.071;-.2889,1.0266,1.3443;.1117,-1.7837,3.12;-.2475,.823,3.4582;-1.4928,-1.0964,2.7629;-.4323,-1.0991,2.4435;1.2207,.2737,2.6227;.1141,.3256,2.5382;.5084,-3.3887,1.3591;.0506,2.9381,2.1114;.1312,-2.6532,.6284;-.1944,2.3458,1.2139;.5105,-3.9271,-1.091;.2099,-2.939,-.7397;1.5593,-1.172,-.6347;.2159,2.0794,-2.3774;-1.8734,2.3175,-2.0193;-.0162,-1.6378,-2.971;-1.8942,-2.3309,-2.2291;-2.3855,-.0271,.0086;-3.5233,.0256,.1487;1.4107,-.2049,-.6203;2.5103,.4733,-.0051;3.4512,-.5377,.6179;3.1756,1.3657,-1.0321;2.0781,1.1062,.7844;2.9239,-1.1602,1.3565;3.8841,-1.1989,-.1512;4.2816,-.0305,1.1303;2.4534,2.0916,-1.4315;4.0007,1.9306,-.5721;3.5814,.7726,-1.8666;-.3807,2.9995,.009;-.36,4.0858,-.0729;/R:/0/N:27,28,9,11,14,15,17,36,23,26,1,4,5,24,25,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,9.2,14.1,15.3,16.4,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Fe"
                              id="a1"
                              x3="-0.66198"
                              y3="-0.077016"
                              z3="-0.205616"/>
                        <atom elementType="P"
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                              x3="-0.684033"
                              y3="-1.749623"
                              z3="-1.720898"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.728102"
                              y3="1.874077"
                              z3="-1.317879"/>
                        <atom elementType="N"
                              id="a4"
                              x3="-0.327689"
                              y3="-1.500908"
                              z3="1.070889"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.285015"
                              y3="1.033048"
                              z3="1.341591"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.121175"
                              y3="-1.772454"
                              z3="3.121391"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.251162"
                              y3="0.832381"
                              z3="3.455722"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.48647"
                              y3="-1.094881"
                              z3="2.760421"/>
                        <atom elementType="C"
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                              x3="-0.425464"
                              y3="-1.091755"
                              z3="2.442932"/>
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                              x3="1.222592"
                              y3="0.287423"
                              z3="2.626414"/>
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                              x3="0.116085"
                              y3="0.335365"
                              z3="2.537705"/>
                        <atom elementType="H"
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                              x3="0.499972"
                              y3="-3.389705"
                              z3="1.359898"/>
                        <atom elementType="H"
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                              x3="0.040767"
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                              z3="2.106611"/>
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                              y3="-3.924985"
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                              z3="-0.656136"/>
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                        <atom elementType="O"
                              id="a25"
                              x3="1.41497"
                              y3="-0.204721"
                              z3="-0.630081"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.51402"
                              y3="0.464721"
                              z3="-0.004907"/>
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                              id="a27"
                              x3="3.448549"
                              y3="-0.553844"
                              z3="0.615253"/>
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                              id="a28"
                              x3="3.186343"
                              y3="1.363208"
                              z3="-1.022205"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.07884"
                              y3="1.09183"
                              z3="0.788228"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.913904"
                              y3="-1.181308"
                              z3="1.344349"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.884315"
                              y3="-1.209164"
                              z3="-0.157386"/>
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                              id="a32"
                              x3="4.277189"
                              y3="-0.054074"
                              z3="1.137725"/>
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                              id="a33"
                              x3="2.465009"
                              y3="2.090054"
                              z3="-1.42134"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.009413"
                              y3="1.925774"
                              z3="-0.555927"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.594612"
                              y3="0.77401"
                              z3="-1.858313"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-0.396568"
                              y3="3.003823"
                              z3="0.004941"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.38086"
                              y3="4.090103"
                              z3="-0.078457"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a25" order="S"/>
                        <bond atomRefs2="a2 a22" order="S"/>
                        <bond atomRefs2="a2 a21" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a36" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a15 a36" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a34" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H20FeN2O2P2">
                        <atomArray count="10 20 1 2 2 2" elementType="C H Fe N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">297.9117219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H12N2P2.C3H8O.CO.Fe/c9-5-3-7-1-2-8-4-6-10;1-3(2)4;1-2;/h3-6H,1-2,9-10H2;3-4H,1-2H3;;/q-2;;;+2/rC10H20FeN2O2P2/c1-10(2)15-11(9-14)12(5-7-16-11)3-4-13(11)6-8-17-11/h5-8,10,15H,3-4,16-17H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,14,15,17,36,4,5,2,3;27,28,26,25;23,24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10);(1,2);;/CRV:3.3,4.3,5.3,6.3,7-1,8-1;;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HC3HHHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-.662,-.077,-.2056;-.684,-1.7496,-1.7209;-.7281,1.8741,-1.3179;-.3277,-1.5009,1.0709;-.285,1.033,1.3416;.1212,-1.7725,3.1214;-.2512,.8324,3.4557;-1.4865,-1.0949,2.7604;-.4255,-1.0918,2.4429;1.2226,.2874,2.6264;.1161,.3354,2.5377;.5,-3.3897,1.3599;.0408,2.9478,2.1066;.1317,-2.65,.6288;-.2018,2.3528,1.2103;.5114,-3.925,-1.0914;.2032,-2.9399,-.7389;1.5621,-1.1728,-.6561;.197,2.0906,-2.3832;-1.8927,2.3049,-2.0177;-.0083,-1.6247,-2.967;-1.8905,-2.3197,-2.2322;-2.3782,-.0358,.016;-3.5158,.0069,.1613;1.415,-.2047,-.6301;2.514,.4647,-.0049;3.4485,-.5538,.6153;3.1863,1.3632,-1.0222;2.0788,1.0918,.7882;2.9139,-1.1813,1.3443;3.8843,-1.2092,-.1574;4.2772,-.0541,1.1377;2.465,2.0901,-1.4213;4.0094,1.9258,-.5559;3.5946,.774,-1.8583;-.3966,3.0038,.0049;-.3809,4.0901,-.0785;/R:/0/N:27,28,9,11,14,15,17,36,23,26,1,4,5,24,25,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,9.2,14.1,15.3,16.4,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Fe"
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                              x3="-0.654632"
                              y3="-0.074489"
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                        <atom elementType="P"
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                              y3="-1.740985"
                              z3="-1.722523"/>
                        <atom elementType="P"
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                              y3="1.876506"
                              z3="-1.315444"/>
                        <atom elementType="N"
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                              y3="-1.494518"
                              z3="1.067883"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.278437"
                              y3="1.035797"
                              z3="1.341456"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.127528"
                              y3="-1.769362"
                              z3="3.12028"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.253234"
                              y3="0.833996"
                              z3="3.45585"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.480974"
                              y3="-1.097113"
                              z3="2.753476"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.418699"
                              y3="-1.089775"
                              z3="2.440246"/>
                        <atom elementType="H"
                              id="a10"
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                              y3="0.292719"
                              z3="2.632179"/>
                        <atom elementType="C"
                              id="a11"
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                        <atom elementType="H"
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                              x3="0.488587"
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                        <atom elementType="H"
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                        <atom elementType="C"
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                        <atom elementType="C"
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                              y3="-2.941836"
                              z3="-0.74298"/>
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                              x3="1.565435"
                              y3="-1.17627"
                              z3="-0.65963"/>
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                              id="a19"
                              x3="0.183263"
                              y3="2.105422"
                              z3="-2.383129"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.906753"
                              y3="2.297329"
                              z3="-2.011576"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.000191"
                              y3="-1.607887"
                              z3="-2.964843"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.887727"
                              y3="-2.303636"
                              z3="-2.240534"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-2.369143"
                              y3="-0.045171"
                              z3="0.024251"/>
                        <atom elementType="O"
                              id="a24"
                              x3="-3.506583"
                              y3="-0.012967"
                              z3="0.17498"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.419454"
                              y3="-0.208262"
                              z3="-0.638519"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.515391"
                              y3="0.46307"
                              z3="-0.010075"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.442319"
                              y3="-0.55241"
                              z3="0.626462"/>
                        <atom elementType="C"
                              id="a28"
                              x3="3.197528"
                              y3="1.35148"
                              z3="-1.029891"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.074803"
                              y3="1.096825"
                              z3="0.774753"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.898905"
                              y3="-1.172819"
                              z3="1.355053"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.883453"
                              y3="-1.214609"
                              z3="-0.137307"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.267343"
                              y3="-0.050639"
                              z3="1.152635"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.478764"
                              y3="2.073476"
                              z3="-1.442416"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.017471"
                              y3="1.918492"
                              z3="-0.563809"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.610645"
                              y3="0.752994"
                              z3="-1.857039"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-0.408814"
                              y3="3.00723"
                              z3="0.007974"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.398347"
                              y3="4.09363"
                              z3="-0.074451"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a25" order="S"/>
                        <bond atomRefs2="a2 a22" order="S"/>
                        <bond atomRefs2="a2 a21" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a36" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a15 a36" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a34" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H20FeN2O2P2">
                        <atomArray count="10 20 1 2 2 2" elementType="C H Fe N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">297.9117219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H12N2P2.C3H8O.CO.Fe/c9-5-3-7-1-2-8-4-6-10;1-3(2)4;1-2;/h3-6H,1-2,9-10H2;3-4H,1-2H3;;/q-2;;;+2/rC10H20FeN2O2P2/c1-10(2)15-11(9-14)12(5-7-16-11)3-4-13(11)6-8-17-11/h5-8,10,15H,3-4,16-17H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,14,15,17,36,4,5,2,3;27,28,26,25;23,24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10);(1,2);;/CRV:3.3,4.3,5.3,6.3,7-1,8-1;;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HC3HHHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-.6546,-.0745,-.2044;-.681,-1.741,-1.7225;-.7362,1.8765,-1.3154;-.3109,-1.4945,1.0679;-.2784,1.0358,1.3415;.1275,-1.7694,3.1203;-.2532,.834,3.4558;-1.481,-1.0971,2.7535;-.4187,-1.0898,2.4402;1.2254,.2927,2.6322;.1192,.3387,2.539;.4886,-3.3959,1.3548;.0337,2.9522,2.1086;.1304,-2.6502,.6247;-.2062,2.3564,1.2122;.5028,-3.9258,-1.0972;.1935,-2.9418,-.743;1.5654,-1.1763,-.6596;.1833,2.1054,-2.3831;-1.9068,2.2973,-2.0116;.0002,-1.6079,-2.9648;-1.8877,-2.3036,-2.2405;-2.3691,-.0452,.0243;-3.5066,-.013,.175;1.4195,-.2083,-.6385;2.5154,.4631,-.0101;3.4423,-.5524,.6265;3.1975,1.3515,-1.0299;2.0748,1.0968,.7748;2.8989,-1.1728,1.3551;3.8835,-1.2146,-.1373;4.2673,-.0506,1.1526;2.4788,2.0735,-1.4424;4.0175,1.9185,-.5638;3.6106,.753,-1.857;-.4088,3.0072,.008;-.3983,4.0936,-.0745;/R:/0/N:27,28,9,11,14,15,17,36,23,26,1,4,5,24,25,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,9.2,14.1,15.3,16.4,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Fe"
                              id="a1"
                              x3="-0.64839"
                              y3="-0.072738"
                              z3="-0.203812"/>
                        <atom elementType="P"
                              id="a2"
                              x3="-0.67999"
                              y3="-1.733692"
                              z3="-1.72534"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.739423"
                              y3="1.879505"
                              z3="-1.31175"/>
                        <atom elementType="N"
                              id="a4"
                              x3="-0.298244"
                              y3="-1.49201"
                              z3="1.063764"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.271295"
                              y3="1.035994"
                              z3="1.342171"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.132208"
                              y3="-1.7715"
                              z3="3.117695"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.251137"
                              y3="0.831524"
                              z3="3.456755"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.47537"
                              y3="-1.099684"
                              z3="2.745907"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.411749"
                              y3="-1.090856"
                              z3="2.436877"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.23003"
                              y3="0.292692"
                              z3="2.635727"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.124091"
                              y3="0.338146"
                              z3="2.540155"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.479464"
                              y3="-3.403368"
                              z3="1.347582"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.028712"
                              y3="2.952921"
                              z3="2.113301"/>
                        <atom elementType="C"
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                              x3="0.128459"
                              y3="-2.652973"
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                        <atom elementType="C"
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                              x3="-0.208435"
                              y3="2.357458"
                              z3="1.215963"/>
                        <atom elementType="H"
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                              x3="0.487274"
                              y3="-3.930049"
                              z3="-1.104014"/>
                        <atom elementType="C"
                              id="a17"
                              x3="0.183918"
                              y3="-2.94468"
                              z3="-0.748623"/>
                        <atom elementType="H"
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                              x3="1.567929"
                              y3="-1.179835"
                              z3="-0.653564"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.176925"
                              y3="2.118035"
                              z3="-2.380036"/>
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                              x3="-1.913452"
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                              z3="-2.005798"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.006257"
                              y3="-1.595447"
                              z3="-2.964338"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.886737"
                              y3="-2.289859"
                              z3="-2.250013"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-2.361445"
                              y3="-0.052496"
                              z3="0.030997"/>
                        <atom elementType="O"
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                              x3="-3.498518"
                              y3="-0.028743"
                              z3="0.186426"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.42258"
                              y3="-0.212319"
                              z3="-0.644781"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.514472"
                              y3="0.465827"
                              z3="-0.016134"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.434566"
                              y3="-0.541998"
                              z3="0.642274"/>
                        <atom elementType="C"
                              id="a28"
                              x3="3.206223"
                              y3="1.338548"
                              z3="-1.043092"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.068252"
                              y3="1.110615"
                              z3="0.756065"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.883645"
                              y3="-1.151345"
                              z3="1.374498"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.881386"
                              y3="-1.215423"
                              z3="-0.108303"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.255672"
                              y3="-0.033938"
                              z3="1.168479"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.491488"
                              y3="2.054771"
                              z3="-1.47255"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.023324"
                              y3="1.911387"
                              z3="-0.579364"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.624614"
                              y3="0.72707"
                              z3="-1.858038"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-0.416948"
                              y3="3.009443"
                              z3="0.01359"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.411842"
                              y3="4.096045"
                              z3="-0.06665"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a25" order="S"/>
                        <bond atomRefs2="a2 a22" order="S"/>
                        <bond atomRefs2="a2 a21" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a36" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a15 a36" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a34" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H20FeN2O2P2">
                        <atomArray count="10 20 1 2 2 2" elementType="C H Fe N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">297.9117219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H12N2P2.C3H8O.CO.Fe/c9-5-3-7-1-2-8-4-6-10;1-3(2)4;1-2;/h3-6H,1-2,9-10H2;3-4H,1-2H3;;/q-2;;;+2/rC10H20FeN2O2P2/c1-10(2)15-11(9-14)12(5-7-16-11)3-4-13(11)6-8-17-11/h5-8,10,15H,3-4,16-17H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,14,15,17,36,4,5,2,3;27,28,26,25;23,24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10);(1,2);;/CRV:3.3,4.3,5.3,6.3,7-1,8-1;;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HC3HHHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-.6484,-.0727,-.2038;-.68,-1.7337,-1.7253;-.7394,1.8795,-1.3117;-.2982,-1.492,1.0638;-.2713,1.036,1.3422;.1322,-1.7715,3.1177;-.2511,.8315,3.4568;-1.4754,-1.0997,2.7459;-.4117,-1.0909,2.4369;1.23,.2927,2.6357;.1241,.3381,2.5402;.4795,-3.4034,1.3476;.0287,2.9529,2.1133;.1285,-2.653,.619;-.2084,2.3575,1.216;.4873,-3.93,-1.104;.1839,-2.9447,-.7486;1.5679,-1.1798,-.6536;.1769,2.118,-2.38;-1.9135,2.2945,-2.0058;.0063,-1.5954,-2.9643;-1.8867,-2.2899,-2.25;-2.3614,-.0525,.031;-3.4985,-.0287,.1864;1.4226,-.2123,-.6448;2.5145,.4658,-.0161;3.4346,-.542,.6423;3.2062,1.3385,-1.0431;2.0683,1.1106,.7561;2.8836,-1.1513,1.3745;3.8814,-1.2154,-.1083;4.2557,-.0339,1.1685;2.4915,2.0548,-1.4726;4.0233,1.9114,-.5794;3.6246,.7271,-1.858;-.4169,3.0094,.0136;-.4118,4.096,-.0667;/R:/0/N:27,28,9,11,14,15,17,36,23,26,1,4,5,24,25,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,9.2,14.1,15.3,16.4,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Fe"
                              id="a1"
                              x3="-0.644542"
                              y3="-0.071974"
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                        <atom elementType="P"
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                              x3="-0.680788"
                              y3="-1.730206"
                              z3="-1.727435"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.739176"
                              y3="1.881548"
                              z3="-1.309286"/>
                        <atom elementType="N"
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                              x3="-0.291565"
                              y3="-1.492138"
                              z3="1.0608"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.265978"
                              y3="1.035282"
                              z3="1.342638"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.135318"
                              y3="-1.774733"
                              z3="3.115564"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.247312"
                              y3="0.828827"
                              z3="3.457317"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.470788"
                              y3="-1.100803"
                              z3="2.741001"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.406275"
                              y3="-1.092447"
                              z3="2.434566"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.234517"
                              y3="0.291391"
                              z3="2.636692"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.128655"
                              y3="0.336571"
                              z3="2.540528"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.474461"
                              y3="-3.408948"
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                        <atom elementType="H"
                              id="a13"
                              x3="0.024423"
                              y3="2.952356"
                              z3="2.117449"/>
                        <atom elementType="C"
                              id="a14"
                              x3="0.126613"
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                        <atom elementType="C"
                              id="a15"
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                        <atom elementType="H"
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                        <atom elementType="C"
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                              x3="0.17692"
                              y3="-2.947702"
                              z3="-0.752415"/>
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                              id="a18"
                              x3="1.569393"
                              y3="-1.181249"
                              z3="-0.647754"/>
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                              id="a19"
                              x3="0.176926"
                              y3="2.124991"
                              z3="-2.376711"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.913987"
                              y3="2.294524"
                              z3="-2.003428"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.009096"
                              y3="-1.591053"
                              z3="-2.964404"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.887222"
                              y3="-2.282514"
                              z3="-2.256842"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-2.356708"
                              y3="-0.056265"
                              z3="0.035004"/>
                        <atom elementType="O"
                              id="a24"
                              x3="-3.493456"
                              y3="-0.037403"
                              z3="0.193524"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.42407"
                              y3="-0.214262"
                              z3="-0.648886"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.512989"
                              y3="0.469468"
                              z3="-0.020229"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.428709"
                              y3="-0.53243"
                              z3="0.653212"/>
                        <atom elementType="C"
                              id="a28"
                              x3="3.211346"
                              y3="1.33083"
                              z3="-1.052294"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.062898"
                              y3="1.122197"
                              z3="0.742616"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.8733"
                              y3="-1.134135"
                              z3="1.388319"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.879623"
                              y3="-1.213628"
                              z3="-0.087841"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.246978"
                              y3="-0.019304"
                              z3="1.178922"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.500504"
                              y3="2.043879"
                              z3="-1.493453"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.026748"
                              y3="1.907019"
                              z3="-0.589713"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.63365"
                              y3="0.710652"
                              z3="-1.8586"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-0.421503"
                              y3="3.010511"
                              z3="0.01794"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.42089"
                              y3="4.097261"
                              z3="-0.060412"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a25" order="S"/>
                        <bond atomRefs2="a2 a22" order="S"/>
                        <bond atomRefs2="a2 a21" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a36" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a15 a36" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a34" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H20FeN2O2P2">
                        <atomArray count="10 20 1 2 2 2" elementType="C H Fe N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">297.9117219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H12N2P2.C3H8O.CO.Fe/c9-5-3-7-1-2-8-4-6-10;1-3(2)4;1-2;/h3-6H,1-2,9-10H2;3-4H,1-2H3;;/q-2;;;+2/rC10H20FeN2O2P2/c1-10(2)15-11(9-14)12(5-7-16-11)3-4-13(11)6-8-17-11/h5-8,10,15H,3-4,16-17H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,14,15,17,36,4,5,2,3;27,28,26,25;23,24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10);(1,2);;/CRV:3.3,4.3,5.3,6.3,7-1,8-1;;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HC3HHHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-.6445,-.072,-.204;-.6808,-1.7302,-1.7274;-.7392,1.8815,-1.3093;-.2916,-1.4921,1.0608;-.266,1.0353,1.3426;.1353,-1.7747,3.1156;-.2473,.8288,3.4573;-1.4708,-1.1008,2.741;-.4063,-1.0924,2.4346;1.2345,.2914,2.6367;.1287,.3366,2.5405;.4745,-3.4089,1.3427;.0244,2.9524,2.1174;.1266,-2.6563,.615;-.2099,2.3574,1.219;.4715,-3.9357,-1.1081;.1769,-2.9477,-.7524;1.5694,-1.1812,-.6478;.1769,2.125,-2.3767;-1.914,2.2945,-2.0034;.0091,-1.5911,-2.9644;-1.8872,-2.2825,-2.2568;-2.3567,-.0563,.035;-3.4935,-.0374,.1935;1.4241,-.2143,-.6489;2.513,.4695,-.0202;3.4287,-.5324,.6532;3.2113,1.3308,-1.0523;2.0629,1.1222,.7426;2.8733,-1.1341,1.3883;3.8796,-1.2136,-.0878;4.247,-.0193,1.1789;2.5005,2.0439,-1.4935;4.0267,1.907,-.5897;3.6336,.7107,-1.8586;-.4215,3.0105,.0179;-.4209,4.0973,-.0604;/R:/0/N:27,28,9,11,14,15,17,36,23,26,1,4,5,24,25,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,9.2,14.1,15.3,16.4,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Fe"
                              id="a1"
                              x3="-0.642475"
                              y3="-0.071711"
                              z3="-0.20455"/>
                        <atom elementType="P"
                              id="a2"
                              x3="-0.68218"
                              y3="-1.729699"
                              z3="-1.728233"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.737844"
                              y3="1.882572"
                              z3="-1.308377"/>
                        <atom elementType="N"
                              id="a4"
                              x3="-0.288792"
                              y3="-1.492866"
                              z3="1.05953"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.2629"
                              y3="1.034884"
                              z3="1.34262"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.137301"
                              y3="-1.77652"
                              z3="3.114588"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.244501"
                              y3="0.827667"
                              z3="3.457296"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.467784"
                              y3="-1.100659"
                              z3="2.738979"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.402869"
                              y3="-1.093169"
                              z3="2.433595"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.237472"
                              y3="0.291209"
                              z3="2.63662"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.131605"
                              y3="0.335812"
                              z3="2.540398"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.472311"
                              y3="-3.411825"
                              z3="1.341138"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.019868"
                              y3="2.952089"
                              z3="2.12003"/>
                        <atom elementType="C"
                              id="a14"
                              x3="0.125182"
                              y3="-2.65876"
                              z3="0.613585"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-0.211567"
                              y3="2.357418"
                              z3="1.220665"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.459991"
                              y3="-3.940335"
                              z3="-1.109348"/>
                        <atom elementType="C"
                              id="a17"
                              x3="0.1727"
                              y3="-2.950199"
                              z3="-0.753672"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.570285"
                              y3="-1.180685"
                              z3="-0.646392"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.179554"
                              y3="2.12768"
                              z3="-2.374353"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.911978"
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                              z3="-2.003886"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.009861"
                              y3="-1.592008"
                              z3="-2.964271"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.888166"
                              y3="-2.280393"
                              z3="-2.260354"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-2.35421"
                              y3="-0.057631"
                              z3="0.037058"/>
                        <atom elementType="O"
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                              x3="-3.490726"
                              y3="-0.041398"
                              z3="0.197443"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.424636"
                              y3="-0.214004"
                              z3="-0.651871"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.512186"
                              y3="0.471882"
                              z3="-0.022283"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.425565"
                              y3="-0.52788"
                              z3="0.657426"/>
                        <atom elementType="C"
                              id="a28"
                              x3="3.214246"
                              y3="1.328403"
                              z3="-1.055821"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.060041"
                              y3="1.12788"
                              z3="0.736341"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.867963"
                              y3="-1.12694"
                              z3="1.393011"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.87887"
                              y3="-1.211804"
                              z3="-0.07963"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.242191"
                              y3="-0.012784"
                              z3="1.183797"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.506269"
                              y3="2.041043"
                              z3="-1.502216"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.028909"
                              y3="1.905187"
                              z3="-0.592558"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.638847"
                              y3="0.704935"
                              z3="-1.858355"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-0.424331"
                              y3="3.011081"
                              z3="0.020154"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.427022"
                              y3="4.097901"
                              z3="-0.05712"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a25" order="S"/>
                        <bond atomRefs2="a2 a22" order="S"/>
                        <bond atomRefs2="a2 a21" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a36" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a15 a36" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a34" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H20FeN2O2P2">
                        <atomArray count="10 20 1 2 2 2" elementType="C H Fe N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">297.9117219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H12N2P2.C3H8O.CO.Fe/c9-5-3-7-1-2-8-4-6-10;1-3(2)4;1-2;/h3-6H,1-2,9-10H2;3-4H,1-2H3;;/q-2;;;+2/rC10H20FeN2O2P2/c1-10(2)15-11(9-14)12(5-7-16-11)3-4-13(11)6-8-17-11/h5-8,10,15H,3-4,16-17H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,14,15,17,36,4,5,2,3;27,28,26,25;23,24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10);(1,2);;/CRV:3.3,4.3,5.3,6.3,7-1,8-1;;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HC3HHHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-.6425,-.0717,-.2046;-.6822,-1.7297,-1.7282;-.7378,1.8826,-1.3084;-.2888,-1.4929,1.0595;-.2629,1.0349,1.3426;.1373,-1.7765,3.1146;-.2445,.8277,3.4573;-1.4678,-1.1007,2.739;-.4029,-1.0932,2.4336;1.2375,.2912,2.6366;.1316,.3358,2.5404;.4723,-3.4118,1.3411;.0199,2.9521,2.12;.1252,-2.6588,.6136;-.2116,2.3574,1.2207;.46,-3.9403,-1.1093;.1727,-2.9502,-.7537;1.5703,-1.1807,-.6464;.1796,2.1277,-2.3744;-1.912,2.2952,-2.0039;.0099,-1.592,-2.9643;-1.8882,-2.2804,-2.2604;-2.3542,-.0576,.0371;-3.4907,-.0414,.1974;1.4246,-.214,-.6519;2.5122,.4719,-.0223;3.4256,-.5279,.6574;3.2142,1.3284,-1.0558;2.06,1.1279,.7363;2.868,-1.1269,1.393;3.8789,-1.2118,-.0796;4.2422,-.0128,1.1838;2.5063,2.041,-1.5022;4.0289,1.9052,-.5926;3.6388,.7049,-1.8584;-.4243,3.0111,.0202;-.427,4.0979,-.0571;/R:/0/N:27,28,9,11,14,15,17,36,23,26,1,4,5,24,25,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,9.2,14.1,15.3,16.4,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Fe"
                              id="a1"
                              x3="-0.641202"
                              y3="-0.071439"
                              z3="-0.205206"/>
                        <atom elementType="P"
                              id="a2"
                              x3="-0.683438"
                              y3="-1.730407"
                              z3="-1.728165"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.737104"
                              y3="1.883162"
                              z3="-1.308367"/>
                        <atom elementType="N"
                              id="a4"
                              x3="-0.287248"
                              y3="-1.493017"
                              z3="1.059274"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.261247"
                              y3="1.035164"
                              z3="1.34223"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.138959"
                              y3="-1.776483"
                              z3="3.114358"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.24317"
                              y3="0.827949"
                              z3="3.456862"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.465848"
                              y3="-1.10004"
                              z3="2.738586"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.40085"
                              y3="-1.092896"
                              z3="2.433342"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.239091"
                              y3="0.292376"
                              z3="2.636423"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.133197"
                              y3="0.336163"
                              z3="2.540029"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.471641"
                              y3="-3.412658"
                              z3="1.34149"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.015344"
                              y3="2.95257"
                              z3="2.121314"/>
                        <atom elementType="C"
                              id="a14"
                              x3="0.12449"
                              y3="-2.659912"
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                        <atom elementType="C"
                              id="a15"
                              x3="-0.213535"
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                        <atom elementType="H"
                              id="a16"
                              x3="0.454003"
                              y3="-3.942986"
                              z3="-1.109264"/>
                        <atom elementType="C"
                              id="a17"
                              x3="0.170499"
                              y3="-2.951773"
                              z3="-0.753494"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.570856"
                              y3="-1.179187"
                              z3="-0.648953"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.181774"
                              y3="2.128708"
                              z3="-2.373014"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.910302"
                              y3="2.295716"
                              z3="-2.005412"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.009554"
                              y3="-1.59446"
                              z3="-2.963962"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.889019"
                              y3="-2.280823"
                              z3="-2.261461"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-2.352689"
                              y3="-0.058294"
                              z3="0.038461"/>
                        <atom elementType="O"
                              id="a24"
                              x3="-3.489017"
                              y3="-0.044142"
                              z3="0.20028"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.424846"
                              y3="-0.212582"
                              z3="-0.65468"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.512076"
                              y3="0.472756"
                              z3="-0.023271"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.423732"
                              y3="-0.527627"
                              z3="0.657723"/>
                        <atom elementType="C"
                              id="a28"
                              x3="3.21657"
                              y3="1.328463"
                              z3="-1.05578"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.058855"
                              y3="1.129118"
                              z3="0.734376"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.864613"
                              y3="-1.126988"
                              z3="1.391898"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.878449"
                              y3="-1.211245"
                              z3="-0.078738"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.239396"
                              y3="-0.012951"
                              z3="1.186022"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.510608"
                              y3="2.042125"
                              z3="-1.50368"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.030956"
                              y3="1.904299"
                              z3="-0.59075"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.642431"
                              y3="0.704761"
                              z3="-1.85745"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-0.426853"
                              y3="3.011696"
                              z3="0.020926"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.431899"
                              y3="4.098538"
                              z3="-0.055888"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a25" order="S"/>
                        <bond atomRefs2="a2 a22" order="S"/>
                        <bond atomRefs2="a2 a21" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a36" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a15 a36" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a34" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H20FeN2O2P2">
                        <atomArray count="10 20 1 2 2 2" elementType="C H Fe N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">297.9117219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H12N2P2.C3H8O.CO.Fe/c9-5-3-7-1-2-8-4-6-10;1-3(2)4;1-2;/h3-6H,1-2,9-10H2;3-4H,1-2H3;;/q-2;;;+2/rC10H20FeN2O2P2/c1-10(2)15-11(9-14)12(5-7-16-11)3-4-13(11)6-8-17-11/h5-8,10,15H,3-4,16-17H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,14,15,17,36,4,5,2,3;27,28,26,25;23,24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10);(1,2);;/CRV:3.3,4.3,5.3,6.3,7-1,8-1;;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HC3HHHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-.6412,-.0714,-.2052;-.6834,-1.7304,-1.7282;-.7371,1.8832,-1.3084;-.2872,-1.493,1.0593;-.2612,1.0352,1.3422;.139,-1.7765,3.1144;-.2432,.8279,3.4569;-1.4658,-1.1,2.7386;-.4008,-1.0929,2.4333;1.2391,.2924,2.6364;.1332,.3362,2.54;.4716,-3.4127,1.3415;.0153,2.9526,2.1213;.1245,-2.6599,.6136;-.2135,2.3579,1.2213;.454,-3.943,-1.1093;.1705,-2.9518,-.7535;1.5709,-1.1792,-.649;.1818,2.1287,-2.373;-1.9103,2.2957,-2.0054;.0096,-1.5945,-2.964;-1.889,-2.2808,-2.2615;-2.3527,-.0583,.0385;-3.489,-.0441,.2003;1.4248,-.2126,-.6547;2.5121,.4728,-.0233;3.4237,-.5276,.6577;3.2166,1.3285,-1.0558;2.0589,1.1291,.7344;2.8646,-1.127,1.3919;3.8784,-1.2112,-.0787;4.2394,-.013,1.186;2.5106,2.0421,-1.5037;4.031,1.9043,-.5907;3.6424,.7048,-1.8575;-.4269,3.0117,.0209;-.4319,4.0985,-.0559;/R:/0/N:27,28,9,11,14,15,17,36,23,26,1,4,5,24,25,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,9.2,14.1,15.3,16.4,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Fe"
                              id="a1"
                              x3="-0.640138"
                              y3="-0.071026"
                              z3="-0.205893"/>
                        <atom elementType="P"
                              id="a2"
                              x3="-0.684525"
                              y3="-1.731396"
                              z3="-1.727793"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.737118"
                              y3="1.883751"
                              z3="-1.30857"/>
                        <atom elementType="N"
                              id="a4"
                              x3="-0.285768"
                              y3="-1.492623"
                              z3="1.059358"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.260221"
                              y3="1.035807"
                              z3="1.341735"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.140708"
                              y3="-1.775489"
                              z3="3.114343"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.242736"
                              y3="0.828787"
                              z3="3.456318"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.464397"
                              y3="-1.099635"
                              z3="2.738859"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.399486"
                              y3="-1.092215"
                              z3="2.4333"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.239988"
                              y3="0.294047"
                              z3="2.636381"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.134079"
                              y3="0.337019"
                              z3="2.53963"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.471587"
                              y3="-3.412533"
                              z3="1.342346"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.01127"
                              y3="2.953408"
                              z3="2.122062"/>
                        <atom elementType="C"
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                              x3="0.124411"
                              y3="-2.660185"
                              z3="0.614084"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-0.215496"
                              y3="2.358714"
                              z3="1.221537"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.451885"
                              y3="-3.943981"
                              z3="-1.109122"/>
                        <atom elementType="C"
                              id="a17"
                              x3="0.169368"
                              y3="-2.952632"
                              z3="-0.75295"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.571309"
                              y3="-1.17732"
                              z3="-0.653462"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.183084"
                              y3="2.12945"
                              z3="-2.372085"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.909448"
                              y3="2.296221"
                              z3="-2.006987"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.008545"
                              y3="-1.596723"
                              z3="-2.963768"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.889874"
                              y3="-2.282077"
                              z3="-2.261281"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-2.351428"
                              y3="-0.058982"
                              z3="0.039845"/>
                        <atom elementType="O"
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                              x3="-3.487567"
                              y3="-0.047137"
                              z3="0.203064"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.424939"
                              y3="-0.210708"
                              z3="-0.657637"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.512265"
                              y3="0.47291"
                              z3="-0.02407"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.42194"
                              y3="-0.52914"
                              z3="0.657007"/>
                        <atom elementType="C"
                              id="a28"
                              x3="3.21911"
                              y3="1.328881"
                              z3="-1.054703"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.058275"
                              y3="1.128835"
                              z3="0.733554"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.861043"
                              y3="-1.129462"
                              z3="1.389028"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.877721"
                              y3="-1.211686"
                              z3="-0.079798"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.236876"
                              y3="-0.015909"
                              z3="1.187843"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.514792"
                              y3="2.043814"
                              z3="-1.503114"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.033329"
                              y3="1.903383"
                              z3="-0.587684"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.64582"
                              y3="0.705647"
                              z3="-1.856281"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-0.429414"
                              y3="3.012459"
                              z3="0.021245"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.436214"
                              y3="4.099304"
                              z3="-0.055356"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a25" order="S"/>
                        <bond atomRefs2="a2 a22" order="S"/>
                        <bond atomRefs2="a2 a21" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a36" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a15 a36" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a34" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H20FeN2O2P2">
                        <atomArray count="10 20 1 2 2 2" elementType="C H Fe N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">297.9117219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H12N2P2.C3H8O.CO.Fe/c9-5-3-7-1-2-8-4-6-10;1-3(2)4;1-2;/h3-6H,1-2,9-10H2;3-4H,1-2H3;;/q-2;;;+2/rC10H20FeN2O2P2/c1-10(2)15-11(9-14)12(5-7-16-11)3-4-13(11)6-8-17-11/h5-8,10,15H,3-4,16-17H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,14,15,17,36,4,5,2,3;27,28,26,25;23,24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10);(1,2);;/CRV:3.3,4.3,5.3,6.3,7-1,8-1;;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HC3HHHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-.6401,-.071,-.2059;-.6845,-1.7314,-1.7278;-.7371,1.8838,-1.3086;-.2858,-1.4926,1.0594;-.2602,1.0358,1.3417;.1407,-1.7755,3.1143;-.2427,.8288,3.4563;-1.4644,-1.0996,2.7389;-.3995,-1.0922,2.4333;1.24,.294,2.6364;.1341,.337,2.5396;.4716,-3.4125,1.3423;.0113,2.9534,2.1221;.1244,-2.6602,.6141;-.2155,2.3587,1.2215;.4519,-3.944,-1.1091;.1694,-2.9526,-.753;1.5713,-1.1773,-.6535;.1831,2.1294,-2.3721;-1.9094,2.2962,-2.007;.0085,-1.5967,-2.9638;-1.8899,-2.2821,-2.2613;-2.3514,-.059,.0398;-3.4876,-.0471,.2031;1.4249,-.2107,-.6576;2.5123,.4729,-.0241;3.4219,-.5291,.657;3.2191,1.3289,-1.0547;2.0583,1.1288,.7336;2.861,-1.1295,1.389;3.8777,-1.2117,-.0798;4.2369,-.0159,1.1878;2.5148,2.0438,-1.5031;4.0333,1.9034,-.5877;3.6458,.7056,-1.8563;-.4294,3.0125,.0212;-.4362,4.0993,-.0554;/R:/0/N:27,28,9,11,14,15,17,36,23,26,1,4,5,24,25,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,9.2,14.1,15.3,16.4,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Fe"
                              id="a1"
                              x3="-0.639431"
                              y3="-0.070629"
                              z3="-0.206375"/>
                        <atom elementType="P"
                              id="a2"
                              x3="-0.685198"
                              y3="-1.732028"
                              z3="-1.727586"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.737628"
                              y3="1.884339"
                              z3="-1.308531"/>
                        <atom elementType="N"
                              id="a4"
                              x3="-0.284573"
                              y3="-1.492117"
                              z3="1.059403"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.259801"
                              y3="1.036279"
                              z3="1.341501"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.142183"
                              y3="-1.774613"
                              z3="3.114229"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.242878"
                              y3="0.82926"
                              z3="3.456044"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.463531"
                              y3="-1.099988"
                              z3="2.739286"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.398778"
                              y3="-1.091841"
                              z3="2.43325"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.240249"
                              y3="0.295068"
                              z3="2.636552"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.134353"
                              y3="0.337592"
                              z3="2.53945"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.471846"
                              y3="-3.412183"
                              z3="1.342653"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.009134"
                              y3="2.953922"
                              z3="2.122579"/>
                        <atom elementType="C"
                              id="a14"
                              x3="0.124803"
                              y3="-2.659936"
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                        <atom elementType="C"
                              id="a15"
                              x3="-0.216665"
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                        <atom elementType="H"
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                              x3="0.452711"
                              y3="-3.943607"
                              z3="-1.109484"/>
                        <atom elementType="C"
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                              x3="0.169091"
                              y3="-2.95278"
                              z3="-0.752781"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.571618"
                              y3="-1.175862"
                              z3="-0.65713"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.183397"
                              y3="2.130111"
                              z3="-2.371347"/>
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                              x3="-1.909397"
                              y3="2.296892"
                              z3="-2.007745"/>
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                              x3="0.007264"
                              y3="-1.59767"
                              z3="-2.963974"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.890655"
                              y3="-2.282959"
                              z3="-2.26054"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-2.350617"
                              y3="-0.059622"
                              z3="0.040909"/>
                        <atom elementType="O"
                              id="a24"
                              x3="-3.486621"
                              y3="-0.049732"
                              z3="0.205114"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.424944"
                              y3="-0.209262"
                              z3="-0.659756"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.512425"
                              y3="0.473013"
                              z3="-0.024844"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.420179"
                              y3="-0.53017"
                              z3="0.657078"/>
                        <atom elementType="C"
                              id="a28"
                              x3="3.221309"
                              y3="1.328526"
                              z3="-1.054428"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.057952"
                              y3="1.129079"
                              z3="0.732418"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.857513"
                              y3="-1.130526"
                              z3="1.387697"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.876604"
                              y3="-1.212514"
                              z3="-0.079531"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.234674"
                              y3="-0.018059"
                              z3="1.189664"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.518062"
                              y3="2.043973"
                              z3="-1.503681"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.03539"
                              y3="1.902354"
                              z3="-0.586353"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.648511"
                              y3="0.705017"
                              z3="-1.855537"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-0.431161"
                              y3="3.013068"
                              z3="0.021627"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.43876"
                              y3="4.099916"
                              z3="-0.054838"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a25" order="S"/>
                        <bond atomRefs2="a2 a22" order="S"/>
                        <bond atomRefs2="a2 a21" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a36" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a15 a36" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a34" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H20FeN2O2P2">
                        <atomArray count="10 20 1 2 2 2" elementType="C H Fe N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">297.9117219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H12N2P2.C3H8O.CO.Fe/c9-5-3-7-1-2-8-4-6-10;1-3(2)4;1-2;/h3-6H,1-2,9-10H2;3-4H,1-2H3;;/q-2;;;+2/rC10H20FeN2O2P2/c1-10(2)15-11(9-14)12(5-7-16-11)3-4-13(11)6-8-17-11/h5-8,10,15H,3-4,16-17H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,14,15,17,36,4,5,2,3;27,28,26,25;23,24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10);(1,2);;/CRV:3.3,4.3,5.3,6.3,7-1,8-1;;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HC3HHHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-.6394,-.0706,-.2064;-.6852,-1.732,-1.7276;-.7376,1.8843,-1.3085;-.2846,-1.4921,1.0594;-.2598,1.0363,1.3415;.1422,-1.7746,3.1142;-.2429,.8293,3.456;-1.4635,-1.1,2.7393;-.3988,-1.0918,2.4333;1.2402,.2951,2.6366;.1344,.3376,2.5394;.4718,-3.4122,1.3427;.0091,2.9539,2.1226;.1248,-2.6599,.6142;-.2167,2.3593,1.2218;.4527,-3.9436,-1.1095;.1691,-2.9528,-.7528;1.5716,-1.1759,-.6571;.1834,2.1301,-2.3713;-1.9094,2.2969,-2.0077;.0073,-1.5977,-2.964;-1.8907,-2.283,-2.2605;-2.3506,-.0596,.0409;-3.4866,-.0497,.2051;1.4249,-.2093,-.6598;2.5124,.473,-.0248;3.4202,-.5302,.6571;3.2213,1.3285,-1.0544;2.058,1.1291,.7324;2.8575,-1.1305,1.3877;3.8766,-1.2125,-.0795;4.2347,-.0181,1.1897;2.5181,2.044,-1.5037;4.0354,1.9024,-.5864;3.6485,.705,-1.8555;-.4312,3.0131,.0216;-.4388,4.0999,-.0548;/R:/0/N:27,28,9,11,14,15,17,36,23,26,1,4,5,24,25,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,9.2,14.1,15.3,16.4,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Fe"
                              id="a1"
                              x3="-0.639052"
                              y3="-0.070329"
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                        <atom elementType="P"
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                              x3="-0.68556"
                              y3="-1.732179"
                              z3="-1.72772"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.73822"
                              y3="1.884912"
                              z3="-1.308151"/>
                        <atom elementType="N"
                              id="a4"
                              x3="-0.283713"
                              y3="-1.491838"
                              z3="1.059232"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.259739"
                              y3="1.036385"
                              z3="1.341601"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.14343"
                              y3="-1.774395"
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                        <atom elementType="H"
                              id="a7"
                              x3="-0.243066"
                              y3="0.829079"
                              z3="3.456097"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.462896"
                              y3="-1.100975"
                              z3="2.739564"/>
                        <atom elementType="C"
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                              x3="-0.398287"
                              y3="-1.091996"
                              z3="2.433098"/>
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                              x3="1.2403"
                              y3="0.295276"
                              z3="2.636764"/>
                        <atom elementType="C"
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                              x3="0.134424"
                              y3="0.33763"
                              z3="2.539487"/>
                        <atom elementType="H"
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                              x3="0.472291"
                              y3="-3.412064"
                              z3="1.342129"/>
                        <atom elementType="H"
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                              x3="0.00858"
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                              z3="2.123157"/>
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                        <atom elementType="H"
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                              x3="0.454273"
                              y3="-3.94282"
                              z3="-1.110298"/>
                        <atom elementType="C"
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                              x3="0.169158"
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                              z3="-0.753183"/>
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                              x3="1.571799"
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                              z3="-0.658998"/>
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                              z3="-2.370556"/>
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                              x3="-1.891385"
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                              x3="1.424859"
                              y3="-0.208418"
                              z3="-0.660871"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.512387"
                              y3="0.473459"
                              z3="-0.025625"/>
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                              id="a27"
                              x3="3.418437"
                              y3="-0.52983"
                              z3="0.658421"/>
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                              id="a28"
                              x3="3.223051"
                              y3="1.327236"
                              z3="-1.055427"/>
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                              id="a29"
                              x3="2.057613"
                              y3="1.130658"
                              z3="0.730485"/>
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                              id="a30"
                              x3="2.854211"
                              y3="-1.12899"
                              z3="1.388801"/>
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                              id="a31"
                              x3="3.875208"
                              y3="-1.213223"
                              z3="-0.077015"/>
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                              id="a32"
                              x3="4.232705"
                              y3="-0.017994"
                              z3="1.191611"/>
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                              id="a33"
                              x3="2.520559"
                              y3="2.042389"
                              z3="-1.506335"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.037008"
                              y3="1.901183"
                              z3="-0.587317"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.650581"
                              y3="0.702375"
                              z3="-1.855315"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-0.432114"
                              y3="3.013435"
                              z3="0.022296"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.439907"
                              y3="4.100293"
                              z3="-0.053979"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a25" order="S"/>
                        <bond atomRefs2="a2 a22" order="S"/>
                        <bond atomRefs2="a2 a21" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a36" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a15 a36" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a34" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H20FeN2O2P2">
                        <atomArray count="10 20 1 2 2 2" elementType="C H Fe N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">297.9117219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H12N2P2.C3H8O.CO.Fe/c9-5-3-7-1-2-8-4-6-10;1-3(2)4;1-2;/h3-6H,1-2,9-10H2;3-4H,1-2H3;;/q-2;;;+2/rC10H20FeN2O2P2/c1-10(2)15-11(9-14)12(5-7-16-11)3-4-13(11)6-8-17-11/h5-8,10,15H,3-4,16-17H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,14,15,17,36,4,5,2,3;27,28,26,25;23,24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10);(1,2);;/CRV:3.3,4.3,5.3,6.3,7-1,8-1;;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HC3HHHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-.6391,-.0703,-.2066;-.6856,-1.7322,-1.7277;-.7382,1.8849,-1.3082;-.2837,-1.4918,1.0592;-.2597,1.0364,1.3416;.1434,-1.7744,3.1139;-.2431,.8291,3.4561;-1.4629,-1.101,2.7396;-.3983,-1.092,2.4331;1.2403,.2953,2.6368;.1344,.3376,2.5395;.4723,-3.4121,1.3421;.0086,2.9539,2.1232;.1254,-2.6596,.6138;-.2171,2.3594,1.2223;.4543,-3.9428,-1.1103;.1692,-2.9526,-.7532;1.5718,-1.175,-.659;.1833,2.1308,-2.3706;-1.9096,2.2978,-2.0077;.0061,-1.5975,-2.9646;-1.8914,-2.2831,-2.2599;-2.3502,-.0601,.0416;-3.4861,-.0516,.2063;1.4249,-.2084,-.6609;2.5124,.4735,-.0256;3.4184,-.5298,.6584;3.2231,1.3272,-1.0554;2.0576,1.1307,.7305;2.8542,-1.129,1.3888;3.8752,-1.2132,-.077;4.2327,-.018,1.1916;2.5206,2.0424,-1.5063;4.037,1.9012,-.5873;3.6506,.7024,-1.8553;-.4321,3.0134,.0223;-.4399,4.1003,-.054;/R:/0/N:27,28,9,11,14,15,17,36,23,26,1,4,5,24,25,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,9.2,14.1,15.3,16.4,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Fe"
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                              y3="-0.070085"
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                        <atom elementType="P"
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                        <atom elementType="P"
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                              y3="1.885492"
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                        <atom elementType="N"
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                              y3="-1.49179"
                              z3="1.058866"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.259841"
                              y3="1.036262"
                              z3="1.341914"/>
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                              id="a6"
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                              y3="-1.774706"
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                        <atom elementType="H"
                              id="a7"
                              x3="-0.243054"
                              y3="0.828456"
                              z3="3.456341"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.462114"
                              y3="-1.102274"
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                        <atom elementType="C"
                              id="a9"
                              x3="-0.397623"
                              y3="-1.092498"
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                        <atom elementType="H"
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                              x3="1.24044"
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                        <atom elementType="H"
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                        <atom elementType="H"
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                        <atom elementType="C"
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                        <atom elementType="H"
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                              y3="2.131479"
                              z3="-2.369611"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.909893"
                              y3="2.298728"
                              z3="-2.007405"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.004957"
                              y3="-1.596912"
                              z3="-2.965361"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.892126"
                              y3="-2.282641"
                              z3="-2.259439"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-2.35009"
                              y3="-0.060525"
                              z3="0.042097"/>
                        <atom elementType="O"
                              id="a24"
                              x3="-3.485985"
                              y3="-0.053076"
                              z3="0.207025"/>
                        <atom elementType="O"
                              id="a25"
                              x3="1.424667"
                              y3="-0.20787"
                              z3="-0.661382"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.512179"
                              y3="0.474213"
                              z3="-0.026404"/>
                        <atom elementType="C"
                              id="a27"
                              x3="3.4166"
                              y3="-0.528524"
                              z3="0.660647"/>
                        <atom elementType="C"
                              id="a28"
                              x3="3.224634"
                              y3="1.325294"
                              z3="-1.057231"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.057192"
                              y3="1.133266"
                              z3="0.727942"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.850954"
                              y3="-1.125705"
                              z3="1.391528"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.873571"
                              y3="-1.213791"
                              z3="-0.07293"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.230756"
                              y3="-0.016388"
                              z3="1.193716"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.522931"
                              y3="2.039759"
                              z3="-1.510469"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.038496"
                              y3="1.899758"
                              z3="-0.589621"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.652476"
                              y3="0.698343"
                              z3="-1.855322"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-0.432793"
                              y3="3.013667"
                              z3="0.023216"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.440646"
                              y3="4.100543"
                              z3="-0.052788"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a25" order="S"/>
                        <bond atomRefs2="a2 a22" order="S"/>
                        <bond atomRefs2="a2 a21" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a36" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a15" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a15 a36" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a27 a32" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a28 a34" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H20FeN2O2P2">
                        <atomArray count="10 20 1 2 2 2" elementType="C H Fe N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">297.9117219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H12N2P2.C3H8O.CO.Fe/c9-5-3-7-1-2-8-4-6-10;1-3(2)4;1-2;/h3-6H,1-2,9-10H2;3-4H,1-2H3;;/q-2;;;+2/rC10H20FeN2O2P2/c1-10(2)15-11(9-14)12(5-7-16-11)3-4-13(11)6-8-17-11/h5-8,10,15H,3-4,16-17H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,14,15,17,36,4,5,2,3;27,28,26,25;23,24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10);(1,2);;/CRV:3.3,4.3,5.3,6.3,7-1,8-1;;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HC3HHHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-.6389,-.0701,-.2067;-.6858,-1.732,-1.7281;-.7388,1.8855,-1.3075;-.283,-1.4918,1.0589;-.2598,1.0363,1.3419;.1447,-1.7747,3.1133;-.2431,.8285,3.4563;-1.4621,-1.1023,2.7397;-.3976,-1.0925,2.4329;1.2404,.2952,2.6369;.1346,.3373,2.5396;.473,-3.4122,1.341;.0086,2.9536,2.1239;.1261,-2.6594,.613;-.2174,2.3593,1.2229;.4554,-3.9421,-1.1113;.1693,-2.9523,-.754;1.5719,-1.1743,-.6598;.1831,2.1315,-2.3696;-1.9099,2.2987,-2.0074;.005,-1.5969,-2.9654;-1.8921,-2.2826,-2.2594;-2.3501,-.0605,.0421;-3.486,-.0531,.207;1.4247,-.2079,-.6614;2.5122,.4742,-.0264;3.4166,-.5285,.6606;3.2246,1.3253,-1.0572;2.0572,1.1333,.7279;2.851,-1.1257,1.3915;3.8736,-1.2138,-.0729;4.2308,-.0164,1.1937;2.5229,2.0398,-1.5105;4.0385,1.8998,-.5896;3.6525,.6983,-1.8553;-.4328,3.0137,.0232;-.4406,4.1005,-.0528;/R:/0/N:27,28,9,11,14,15,17,36,23,26,1,4,5,24,25,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,9.2,14.1,15.3,16.4,17.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2597.459409453244</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2597.460548184816</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2597.461026729097</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2597.461309852543</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2597.461406454897</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2597.461528096597</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2597.461647356222</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2597.461714640138</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2597.461747870610</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2597.461763504500</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2597.461771627547</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2597.461776675871</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2597.461780553605</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2597.461782733082</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2597.461783835171</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2597.461784262534</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="37">0 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 26 27 28 29 30 31 32 33 34 35 36</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="37">Fe P P N N H H H C H C H H C C H C H H H H H C O O C C C H H H H H H H C H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="37">-0.435835 0.617895 0.635896 -0.098071 -0.127730 0.018657 0.018992 0.025027 0.018803 0.006400 0.013528 0.021772 0.021280 0.030498 0.024272 0.018554 -0.428157 0.063244 -0.067426 -0.063702 -0.056110 -0.060796 0.119871 -0.016317 -0.045132 0.058767 -0.079973 -0.073997 0.025103 0.030674 0.031497 0.038037 0.032186 0.031652 0.027517 -0.396806 0.019929</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">0 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 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="37">Fe P P N N H H H C H C H H C C H C H H H H H C O O C C C H H H H H H H C H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="37">26.1169 14.7151 14.7199 7.3588 7.4015 0.9794 0.9740 0.9552 5.8755 0.9841 5.8810 0.9730 0.9821 5.8476 5.8406 0.9554 6.4864 0.7579 0.9992 0.9938 0.9858 0.9866 5.7281 8.0894 8.3486 5.9675 6.0842 6.0299 0.9431 0.9433 0.9526 0.9510 0.9469 0.9642 0.9662 6.3442 0.9708</array>
                     <array dataType="xsd:double" dictRef="o:za" size="37">26.0000 15.0000 15.0000 7.0000 7.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 8.0000 8.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="37">-0.1169 0.2849 0.2801 -0.3588 -0.4015 0.0206 0.0260 0.0448 0.1245 0.0159 0.1190 0.0270 0.0179 0.1524 0.1594 0.0446 -0.4864 0.2421 0.0008 0.0062 0.0142 0.0134 0.2719 -0.0894 -0.3486 0.0325 -0.0842 -0.0299 0.0569 0.0567 0.0474 0.0490 0.0531 0.0358 0.0338 -0.3442 0.0292</array>
                     <array dataType="xsd:double" dictRef="o:va" size="37">5.3925 3.7965 3.8588 3.2716 3.2363 0.9861 0.9789 0.9807 3.9725 0.9810 3.9504 0.9913 0.9888 3.9063 3.9556 0.9935 3.6276 1.0022 0.9601 0.9608 0.9659 0.9584 3.6912 2.5213 2.1888 4.1101 3.9592 3.9301 0.9779 0.9938 0.9940 0.9894 1.0019 0.9894 0.9981 3.7218 0.9929</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="37">5.3925 3.7965 3.8588 3.2716 3.2363 0.9861 0.9789 0.9807 3.9725 0.9810 3.9504 0.9913 0.9888 3.9063 3.9556 0.9935 3.6276 1.0022 0.9601 0.9608 0.9659 0.9584 3.6912 2.5213 2.1888 4.1101 3.9592 3.9301 0.9779 0.9938 0.9940 0.9894 1.0019 0.9894 0.9981 3.7218 0.9929</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="37">0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="43">0.8293 0.8867 0.6829 0.7392 1.3959 0.1792 0.3659 1.0691 0.9218 0.9036 0.8961 0.9136 1.0805 0.9833 1.4684 0.1001 0.9894 1.3614 0.1133 0.9414 0.9370 0.9373 1.0587 0.9228 0.9576 0.9555 1.3348 1.5095 0.9570 0.1125 0.8376 2.3029 0.9065 1.0921 1.0737 0.9178 0.9605 0.9558 0.9607 0.9596 0.9609 0.9592 0.9544</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="43">0 1 0 2 0 3 0 4 0 22 0 23 0 24 1 16 1 20 1 21 2 18 2 19 2 35 3 8 3 13 3 16 4 10 4 14 4 35 5 8 6 10 7 8 8 10 9 10 11 13 12 14 13 16 14 35 15 16 16 17 17 24 22 23 24 25 25 26 25 27 25 28 26 29 26 30 26 31 27 32 27 33 27 34 35 36</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">0 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 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="37">Fe P P N N H H H C H C H H C C H C H H H H H C O O C C C H H H H H H H C H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="37">-0.116915 0.284904 0.280094 -0.358816 -0.401512 0.020577 0.025966 0.044751 0.124531 0.015887 0.119000 0.026986 0.017909 0.152376 0.159374 0.044593 -0.486425 0.242104 0.000816 0.006216 0.014203 0.013400 0.271892 -0.089394 -0.348624 0.032535 -0.084154 -0.029891 0.056854 0.056673 0.047425 0.048975 0.053120 0.035762 0.033827 -0.344228 0.029208</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="363">0 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="363">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="363"
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         <module dictRef="cc:finalization" id="finalization">
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                        z3="1.058391"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.260067"
                        y3="1.036059"
                        z3="1.342347"/>
                  <atom elementType="H"
                        id="a6"
                        x3="0.146277"
                        y3="-1.775307"
                        z3="3.112644"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.242854"
                        y3="0.827611"
                        z3="3.456676"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.461062"
                        y3="-1.10366"
                        z3="2.739776"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.39668"
                        y3="-1.09315"
                        z3="2.432572"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.240731"
                        y3="0.29509"
                        z3="2.636843"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.134857"
                        y3="0.336939"
                        z3="2.539764"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.474074"
                        y3="-3.412279"
                        z3="1.33959"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.008422"
                        y3="2.953247"
                        z3="2.124781"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.126841"
                        y3="-2.659276"
                        z3="0.611962"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.21779"
                        y3="2.359177"
                        z3="1.22371"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.456087"
                        y3="-3.94165"
                        z3="-1.11241"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.169571"
                        y3="-2.951925"
                        z3="-0.755038"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.571879"
                        y3="-1.173749"
                        z3="-0.660256"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.183012"
                        y3="2.132244"
                        z3="-2.368516"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.910094"
                        y3="2.299727"
                        z3="-2.007008"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.003901"
                        y3="-1.596208"
                        z3="-2.966308"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.892895"
                        y3="-2.281955"
                        z3="-2.259075"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.350163"
                        y3="-0.060832"
                        z3="0.042494"/>
                  <atom elementType="O"
                        id="a24"
                        x3="-3.486053"
                        y3="-0.0542"
                        z3="0.207419"/>
                  <atom elementType="O"
                        id="a25"
                        x3="1.424353"
                        y3="-0.207363"
                        z3="-0.661565"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.511889"
                        y3="0.475115"
                        z3="-0.027152"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.414663"
                        y3="-0.52682"
                        z3="0.66328"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.226268"
                        y3="1.322963"
                        z3="-1.059362"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.056757"
                        y3="1.13641"
                        z3="0.725117"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.84768"
                        y3="-1.121685"
                        z3="1.394989"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.871737"
                        y3="-1.214333"
                        z3="-0.068134"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.228788"
                        y3="-0.014153"
                        z3="1.195886"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.525546"
                        y3="2.036669"
                        z3="-1.515319"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.040089"
                        y3="1.898019"
                        z3="-0.592421"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.654446"
                        y3="0.693555"
                        z3="-1.855341"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-0.433549"
                        y3="3.013858"
                        z3="0.024285"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.441551"
                        y3="4.100757"
                        z3="-0.051388"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <formula concise="C10H20FeN2O2P2">
                  <atomArray count="10 20 1 2 2 2" elementType="C H Fe N O P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.9117219999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H12N2P2.C3H8O.CO.Fe/c9-5-3-7-1-2-8-4-6-10;1-3(2)4;1-2;/h3-6H,1-2,9-10H2;3-4H,1-2H3;;/q-2;;;+2/rC10H20FeN2O2P2/c1-10(2)15-11(9-14)12(5-7-16-11)3-4-13(11)6-8-17-11/h5-8,10,15H,3-4,16-17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,14,15,17,36,4,5,2,3;27,28,26,25;23,24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10);(1,2);;/CRV:3.3,4.3,5.3,6.3,7-1,8-1;;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HC3HHHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-.6389,-.0699,-.2068;-.686,-1.7317,-1.7287;-.7393,1.8861,-1.3068;-.2824,-1.4919,1.0584;-.2601,1.0361,1.3423;.1463,-1.7753,3.1126;-.2429,.8276,3.4567;-1.4611,-1.1037,2.7398;-.3967,-1.0932,2.4326;1.2407,.2951,2.6368;.1349,.3369,2.5398;.4741,-3.4123,1.3396;.0084,2.9532,2.1248;.1268,-2.6593,.612;-.2178,2.3592,1.2237;.4561,-3.9417,-1.1124;.1696,-2.9519,-.755;1.5719,-1.1737,-.6603;.183,2.1322,-2.3685;-1.9101,2.2997,-2.007;.0039,-1.5962,-2.9663;-1.8929,-2.282,-2.2591;-2.3502,-.0608,.0425;-3.4861,-.0542,.2074;1.4244,-.2074,-.6616;2.5119,.4751,-.0272;3.4147,-.5268,.6633;3.2263,1.323,-1.0594;2.0568,1.1364,.7251;2.8477,-1.1217,1.395;3.8717,-1.2143,-.0681;4.2288,-.0142,1.1959;2.5255,2.0367,-1.5153;4.0401,1.898,-.5924;3.6544,.6936,-1.8553;-.4335,3.0139,.0243;-.4416,4.1008,-.0514;/R:/0/N:27,28,9,11,14,15,17,36,23,26,1,4,5,24,25,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,9.2,14.1,15.3,16.4,17.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2597.40711860</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2208.69881434</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4806.10593294</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7977.34247516</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3171.23654222</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5184.08478921</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2586.67767061</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00414796</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">82.999997924174</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">82.999997924174</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">165.999995848348</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-140.567237462211</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.045284745956</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-146.612522208167</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.052290850</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.052155409</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.052012413</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051855152</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051679532</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051657199</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051656121</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051666945</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051684424</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051695435</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051696358</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051692599</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051687994</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051685109</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051684043</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051683788</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="363">0 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="363">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="363"
                            units="nonsi:electronvolt">-6976.0280 -2101.1851 -2101.0396 -820.3899 -707.2100 -707.0608 -707.0263 -524.2848 -523.6238 -391.2084 -390.9530 -280.9633 -280.0509 -279.4997 -279.1839 -279.1100 -279.0379 -278.6145 -278.3320 -277.6953 -277.4529 -180.3008 -180.1595 -129.6854 -129.6774 -129.6344 -129.5433 -129.5352 -129.4945 -94.3139 -60.7438 -60.3901 -60.2913 -30.7489 -28.9476 -25.5828 -24.7674 -21.8449 -21.6369 -20.4578 -19.4529 -19.2744 -17.8207 -17.4806 -17.0913 -16.3987 -15.2639 -15.1431 -14.4444 -14.2382 -13.9880 -13.9303 -13.4476 -12.8216 -12.7325 -12.5091 -12.4689 -12.3554 -12.0665 -11.5775 -11.4855 -11.2322 -11.1839 -11.1494 -10.8607 -10.5795 -10.5074 -10.4148 -10.2752 -9.9148 -9.6967 -9.3342 -9.1446 -8.7178 -8.5221 -8.4220 -7.7718 -7.6598 -6.8652 -6.8291 -6.4632 -5.1192 -4.8699 -0.2485 0.3083 0.4460 0.5178 0.6964 0.9280 1.1157 1.8394 1.9613 2.0309 2.3743 2.3998 2.6748 2.7356 2.9385 3.0771 3.2251 3.2894 3.4620 3.7771 4.0137 4.0818 4.2776 4.5388 4.5798 4.7949 4.8797 5.1148 5.4022 5.6009 5.9007 6.0615 6.3253 6.5991 7.1375 7.4215 8.0894 8.5691 8.7930 8.8358 9.2070 9.9428 9.9643 10.0623 11.0250 11.1241 11.3039 11.7803 12.1358 12.2322 12.5646 12.5872 12.9982 13.2010 13.4776 13.5404 13.8297 13.9234 13.9822 14.4224 14.6985 14.8713 15.0237 15.3197 15.5411 15.6358 15.9153 16.3465 16.6245 16.8482 16.9712 17.0726 17.3032 17.5526 17.7513 17.8330 17.8859 18.0127 18.1622 18.4623 18.4924 18.5574 18.7093 18.7724 18.9303 19.0671 19.1780 19.2666 19.5032 19.5476 19.6379 19.7737 20.2982 20.3651 20.5559 20.5726 20.7899 20.9950 21.3307 21.4141 21.5811 21.7956 22.0733 22.2347 22.4791 22.9446 23.4343 23.9522 24.3864 24.6118 24.7707 25.2051 25.9511 26.7038 26.7829 27.1672 27.4422 27.6118 27.9243 28.3507 28.6818 28.8711 29.0584 29.7143 30.1288 30.3863 30.9137 31.4952 31.6499 32.3199 32.7725 32.9934 33.6250 33.8315 34.4876 35.1450 35.2474 35.8841 36.2950 36.4708 37.0789 37.1392 38.1154 39.1756 39.3211 39.4232 39.5984 39.9973 40.9210 41.1249 41.4341 41.7889 41.9357 42.0376 42.4852 42.6457 42.9524 43.5867 43.6970 43.7525 44.8380 45.0589 45.1751 45.6325 45.9864 46.6671 46.6756 46.9313 47.0662 47.3240 47.9380 48.2046 48.4498 48.6199 48.7293 48.7702 49.1052 49.2222 49.4171 49.6540 49.8119 50.0677 50.2139 50.3532 50.6991 50.8970 51.2087 51.3381 51.4836 51.5647 51.8865 52.1762 52.3830 52.7772 53.2820 53.4109 53.7040 53.8764 54.6340 55.1286 55.5079 55.8120 56.1533 56.3375 56.4899 56.9739 57.3331 57.8602 58.2797 58.2966 59.0365 59.2618 59.9087 60.0189 60.1428 60.3108 60.9478 61.3768 61.5161 62.2998 62.5312 63.0750 64.4123 64.9467 65.1930 65.5848 65.7215 66.4603 67.3402 67.6897 68.3311 68.7121 69.1857 70.0379 70.5395 70.7998 71.6226 71.9322 72.0427 72.1841 72.8611 73.3234 73.7573 74.2503 74.8255 75.6425 76.0101 77.0470 77.3817 77.6371 78.2180 78.5154 79.5187 80.0463 80.0922 80.7770 81.2265 81.4736 82.0581 82.4631 83.2727 83.8237 84.7595 85.6828 87.6448 87.9568 88.0486 89.4502 92.0573 92.1649 92.8498 99.6812 104.0936 113.1784 113.6283 114.5625 114.6025 116.4029 116.6510 121.4604</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">0 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 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="37">Fe P P N N H H H C H C H H C C H C H H H H H C O O C C C H H H H H H H C H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="37">-0.120523 0.274550 0.274019 -0.369858 -0.404947 0.018991 0.024326 0.042637 0.125923 0.014138 0.121171 0.023368 0.017547 0.143765 0.158890 0.039280 -0.436267 0.223714 -0.000805 0.006963 0.010789 0.009750 0.277191 -0.090023 -0.331303 0.025043 -0.088743 -0.028983 0.063682 0.061576 0.046916 0.052207 0.055041 0.039294 0.034890 -0.342964 0.028754</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="37">0 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 26 27 28 29 30 31 32 33 34 35 36</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="37">Fe P P N N H H H C H C H H C C H C H H H H H C O O C C C H H H H H H H C H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="37">-0.440553 0.617703 0.630801 -0.106448 -0.127963 0.018179 0.018702 0.022302 0.018550 0.006108 0.013846 0.021759 0.021048 0.022830 0.023349 0.018893 -0.430510 0.080963 -0.068665 -0.063354 -0.060579 -0.063304 0.120788 -0.016623 -0.034554 0.060980 -0.080968 -0.073334 0.028497 0.031885 0.031139 0.040174 0.034283 0.033836 0.027762 -0.397165 0.019641</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="37">0 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 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="37">Fe P P N N H H H C H C H H C C H C H H H H H C O O C C C H H H H H H H C H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="37">26.1205 14.7254 14.7260 7.3699 7.4049 0.9810 0.9757 0.9574 5.8741 0.9859 5.8788 0.9766 0.9825 5.8562 5.8411 0.9607 6.4363 0.7763 1.0008 0.9930 0.9892 0.9902 5.7228 8.0900 8.3313 5.9750 6.0887 6.0290 0.9363 0.9384 0.9531 0.9478 0.9450 0.9607 0.9651 6.3430 0.9712</array>
                     <array dataType="xsd:double" dictRef="o:za" size="37">26.0000 15.0000 15.0000 7.0000 7.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 8.0000 8.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="37">-0.1205 0.2746 0.2740 -0.3699 -0.4049 0.0190 0.0243 0.0426 0.1259 0.0141 0.1212 0.0234 0.0175 0.1438 0.1589 0.0393 -0.4363 0.2237 -0.0008 0.0070 0.0108 0.0098 0.2772 -0.0900 -0.3313 0.0250 -0.0887 -0.0290 0.0637 0.0616 0.0469 0.0522 0.0550 0.0393 0.0349 -0.3430 0.0288</array>
                     <array dataType="xsd:double" dictRef="o:va" size="37">5.4109 3.8236 3.8539 3.2644 3.2346 0.9849 0.9793 0.9796 3.9689 0.9805 3.9554 0.9905 0.9889 3.9301 3.9534 0.9940 3.6728 1.0134 0.9586 0.9604 0.9635 0.9573 3.6804 2.5226 2.1936 4.1044 3.9575 3.9292 0.9805 0.9957 0.9924 0.9898 0.9982 0.9890 0.9971 3.7208 0.9928</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="37">5.4109 3.8236 3.8539 3.2644 3.2346 0.9849 0.9793 0.9796 3.9689 0.9805 3.9554 0.9905 0.9889 3.9301 3.9534 0.9940 3.6728 1.0134 0.9586 0.9604 0.9635 0.9573 3.6804 2.5226 2.1936 4.1044 3.9575 3.9292 0.9805 0.9957 0.9924 0.9898 0.9982 0.9890 0.9971 3.7208 0.9928</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="37">-0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="42">0.8519 0.8871 0.7053 0.7389 1.3920 0.1820 0.3410 1.0796 0.9152 0.9009 0.8956 0.9133 1.0793 0.9827 1.4355 0.1093 0.9880 1.3571 0.1141 0.9407 0.9368 0.9359 1.0624 0.9268 0.9568 0.9558 1.3968 1.5123 0.9562 0.8854 2.3004 0.8978 1.0947 1.0724 0.9186 0.9589 0.9557 0.9600 0.9614 0.9608 0.9591 0.9546</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="42">0 1 0 2 0 3 0 4 0 22 0 23 0 24 1 16 1 20 1 21 2 18 2 19 2 35 3 8 3 13 3 16 4 10 4 14 4 35 5 8 6 10 7 8 8 10 9 10 11 13 12 14 13 16 14 35 15 16 17 24 22 23 24 25 25 26 25 27 25 28 26 29 26 30 26 31 27 32 27 33 27 34 35 36</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.051683456</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2597.461784486536</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">24.61126 -23.39012 1.22114 1.06708 -1.29110 -0.22402 6.84500 -6.81631 0.02868</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.24185</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.15653</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">318.08</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-2597.46178449</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.29416442</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01730818</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-2597.14747935</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02014073</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.29416442</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.31430514</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2597.14747935</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2597.14653514</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03012506</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01569987</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051006</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06633498</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2597.14653514</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06633498</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-2597.21287012</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.24891437</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
